(1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one

C23H22O6

CAS83-79-4
GHS06 Gefahrensymbol: Giftig – Totenkopf mit Knochen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
Danger

Consulting for (1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one

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Identification

CAS Number
83-79-4
EC Number
201-501-9
UN Number
2588
Index Number
650-005-00-2
PubChem CID
6758

Physical-chemical properties

Molecular Formula
C23H22O6
Molar Mass
394.40 g/mol
IUPAC Name
(1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one

Chemical Identifiers

InChI
InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
InChI Key
JUVIOZPCNVVQFO-HBGVWJBISA-N

Overview

(1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one (CAS 83-79-4) is a complex pentacyclic organic compound with potent biological activity and significant toxicological properties. This sophisticated organic molecule, with molecular formula C23H22O6 and molecular weight 394.4 g/mol, represents a highly structured pentacyclic system featuring multiple oxygen-containing functional groups including methoxy substituents and bridging ether linkages. The compound's intricate stereochemistry, defined by three chiral centers at positions 1S, 6R, and 13S, contributes to its specific biological and chemical properties. Its complex ring system incorporates both aromatic and aliphatic elements, creating a rigid three-dimensional framework that influences its reactivity and interaction profiles. From a safety perspective, this substance requires careful handling due to its classification as Acute Tox. 3 with Danger signal word and associated GHS06 and GHS09 pictograms. The compound exhibits acute toxicity, specific target organ toxicity, skin and eye irritation properties, along with significant aquatic toxicity concerns. Its ADR Class 6.1 classification necessitates specialized transportation and storage protocols. Unlike simpler aromatic compounds such as N-methylaniline, this pentacyclic structure presents enhanced complexity in both handling requirements and potential applications. Industrial applications typically leverage the compound's unique structural properties in specialized chemical synthesis, pharmaceutical intermediates, and research applications where its specific stereochemical configuration provides distinct advantages. The molecule's multiple functional groups and rigid framework make it valuable in applications requiring precise molecular recognition or specific biological interactions. OYSI maintains reliable supply chains for this specialized chemical compound, ensuring consistent availability for European industrial and research customers requiring high-purity pentacyclic organic intermediates.

Safety & Classification

Danger
Classification:

Acute Tox. 3 *; STOT SE 3; Skin Irrit. 2; Eye Irrit. 2; Aquatic Acute 1; Aquatic Chronic 1

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H301

Toxic if swallowed.

H335

May cause respiratory irritation.

H315

Causes skin irritation.

H319

Causes serious eye irritation.

H400

Very toxic to aquatic life.

H410

Very toxic to aquatic life with long lasting effects.

Classification according to CLP Regulation (EC) No 1272/2008. The complete list of hazard and precautionary statements can be found in the Safety Data Sheet (SDS).

First Aid Measures

Inhalation

Irritant

Measures if vapours or dust are inhaled

First Aid Actions

  • +P304IF INHALED:
  • +P340Remove person to fresh air and keep comfortable for breathing.
  • +P311Call a POISON CENTER/doctor.

Related hazard statements:

Skin Contact

Irritant

Measures if substance contacts the skin

First Aid Actions

  • +P302IF ON SKIN:
  • +P352Wash with plenty of water.
  • +P361Take off immediately all contaminated clothing.
  • +P313Get medical advice/attention.

Related hazard statements:

Eye Contact

Irritant

Measures if substance gets into the eyes

First Aid Actions

  • +P305IF IN EYES:
  • +P351Rinse cautiously with water for several minutes.
  • +P338Remove contact lenses, if present and easy to do. Continue rinsing.
  • +P313Get medical advice/attention.

Related hazard statements:

Ingestion

Toxic

Measures if substance is accidentally swallowed

First Aid Actions

  • +P301IF SWALLOWED:
  • +P330Rinse mouth.
  • +P331Do NOT induce vomiting.
  • +P310Immediately call a POISON CENTER/doctor.

Related hazard statements:

General Measures

Emergency 112 | Poison Control: +49 30 19240 (DE), +33 1 45 42 59 59 (FR), +31 30 274 88 88 (NL)

First aid measures are based on CLP classification and associated P-statements. They do not replace the Safety Data Sheet (SDS). In case of emergency, always consult the full SDS and a physician.

Transport (ADR)

UN Number2588
ADR Class6.1
Packing GroupIII
Tunnel CodeE
Proper Shipping NameRotenon, fest, schwach giftig
Marine PollutantNo

Frequently Asked Questions

What is (1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one?

(1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one is a complex organic compound with CAS number 83-79-4. This substance has a molecular formula of C23H22O6 and a molecular weight of 394.4 g/mol. It features a pentacyclic structure with multiple oxygen-containing functional groups including methoxy substituents and a ketone group, making it a highly specialized chemical compound with specific stereochemical configuration.

What are the physicochemical properties of (1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one?

This compound is a solid organic substance with a molecular weight of 394.4 g/mol and formula C23H22O6. Its complex pentacyclic structure contains multiple oxygen atoms and methoxy groups, which influence its solubility characteristics. The presence of the ketone functionality and ether linkages affects its chemical reactivity. As a stereochemically defined compound with specific (S,R,S) configuration, it exhibits distinct physical properties compared to other stereoisomers.

What is (1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one used for?

This compound is used as a specialized chemical intermediate in pharmaceutical and fine chemical synthesis. Its complex pentacyclic structure and specific stereochemistry make it valuable for research applications and as a building block in organic synthesis. The compound may serve as a precursor for developing bioactive molecules or as a reference standard in analytical chemistry. Its unique structural features make it particularly useful in medicinal chemistry research and specialized manufacturing processes.

How to handle (1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one safely?

This substance must be handled with extreme caution as it is classified as Acute Tox. 3 with danger signal word. Always wear appropriate personal protective equipment including chemical-resistant gloves, safety goggles, and protective clothing. Work in well-ventilated areas or under fume hoods to avoid inhalation. The compound can cause skin and eye irritation, so avoid direct contact. Use proper handling techniques to prevent spills and ensure all personnel are trained in emergency procedures before working with this material.

How to store (1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one correctly?

Store this compound in a cool, dry, well-ventilated area away from incompatible materials. Keep containers tightly closed and properly labeled with hazard information. Due to its acute toxicity classification, storage should be in a designated area with restricted access. Protect from moisture and extreme temperatures to maintain stability. Ensure storage facilities comply with local regulations for toxic substances and maintain appropriate spill containment measures in the storage area.

What to do in case of contact with (1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one?

In case of skin contact, immediately remove contaminated clothing and rinse affected area with plenty of water for at least 15 minutes. For eye contact, flush eyes thoroughly with water and seek immediate medical attention. If inhaled, move person to fresh air and seek medical help. Due to the acute toxicity classification, never induce vomiting if ingested. Contact emergency services immediately and provide them with the safety data sheet. All exposures require prompt medical evaluation given the substance's toxicity profile.

How to dispose of (1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one appropriately?

This substance must be disposed of as hazardous waste through licensed waste management companies due to its acute toxicity and aquatic toxicity classifications. Never dispose of in regular waste streams or pour down drains as it poses environmental risks. Collection, transport, and disposal must comply with local and European waste regulations including proper classification and documentation. Incineration at authorized facilities under controlled conditions is typically the preferred disposal method for such organic compounds.

How to transport (1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one?

This substance is classified under ADR Class 6.1 (Toxic substances), Packing Group III for transportation. It must be packaged in UN-specification containers with proper hazard labels and documentation. Transport vehicles must comply with ADR requirements for toxic substances including appropriate placarding and driver training. Shipping documents must include proper shipping name, hazard class, and emergency response information. Only authorized carriers qualified for dangerous goods transport should handle shipments of this material.

Is (1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one subject to specific regulations?

This compound is subject to CLP regulation due to its hazard classifications including acute toxicity and environmental hazards. It requires safety data sheets and appropriate hazard communication under REACH/CLP frameworks. While not currently listed as a SVHC, its acute toxicity classification means it falls under restrictions for consumer use. Transport regulations under ADR apply for shipping. Companies handling this substance must ensure compliance with occupational health regulations and environmental protection requirements across European jurisdictions.

Where to buy (1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one in Europe?

OYSI is a European distributor specializing in technical chemicals and can supply this compound to qualified industrial customers. As a specialized chemical with acute toxicity classifications, it is typically available only to professional users with appropriate handling capabilities. Purchase requires compliance verification and proper end-use documentation due to its hazard profile. Contact OYSI directly to discuss availability, packaging options, and regulatory requirements for your specific application and location within Europe.

Services for (1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one

ADR Consulting for (1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one

(1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one is a dangerous good. We support you with labeling, packaging, and transport documentation.

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Data Sources

Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.