Yohimban-16-carboxylic acid,17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester,(3b,16b,17a,18b,20a)-

Basic Information

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CAS Number

131-01-1

Molecular Formula

C32H38N2O8

Molecular Weight

578.66 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

223-226°C

Boiling Point

638.28°C (rough estimate)

Refractive Index

1.6260 (estimate)

Specific Rotation

-158° (c=0.5, Pyridine)

SMILES

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COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC

InChI

InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1

InChIKey

CVBMAZKKCSYWQR-WCGOZPBSSA-N

LogP

4.162500000000003

pKa

6.68 in 40% methanol

Topological Polar Surface Area

108.55000000000003 Å²

Hydrogen Bond Donor/Acceptor

1 / 10

Complexity

953

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

Canescine
131-01-1
Deserpidin
METHYL 17.ALPHA.-METHOXY-18.BETA.-((3,4,5-TRIMETHOXYBENZOYL)OXY)-3.BETA.,20.ALPHA.-YOHIMBAN-16.BETA.-CARBOXYLATE
DESERPIDINE [MART.]
Tranquinil
4-25-00-01282 (Beilstein Handbook Reference)
F82150
methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-[(3,4,5-trimethoxyphenyl)carbonyloxy]-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate
NSC-72138
Deserpidine [INN:BAN]
Methyl 17alpha-methoxy-18beta-(3,4,5-trimethoxybenzoyloxy)-3beta,20alpha-yohimban-16beta-carboxylat
methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate
Canescin
Deserpidic acid, methyl ester, 3,4,5-trimethoxybenzoate
Deserpidina (INN-Spanish)
DESERPIDINE [INN]
DESERPIDINE [WHO-DD]
Deserpidinum [INN-Latin]
HY-107339
(3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester
Deserpidina [INN-Spanish]
NS00008754
ENDURONYL COMPONENT DESERPIDINE
DESERPIDINE [MI]
17.alpha.-Methoxy-18.beta.-[(3,4,5-trimethoxybenzoyl)oxy]-3.beta.,20.alpha.-yohimban-16.beta.-carboxylic acid methyl ester
Raunormine
11-Desmethoxyreserpine
DESERPIDINE
NCGC00168786-01
CAS-131-01-1

MDL Number

MFCD00078228

FAQ

What regulatory guidelines apply to Yohimban-16-carboxylic acid,17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester,(3b,16b,17a,18b,20a)- (CAS: 131-01-1)?

This compound (CAS: 131-01-1) falls under various regulatory guidelines such as GHS (Global Harmonized System of Classification and Labeling of Chemicals) for hazardous substances, REACH (Registration, Evaluation, Authorisation and Restriction of Chemicals) for the European Union, and FDA/EPA requirements for the United States. Specific safety data sheets (SDS) and material safety data sheets (MSDS) should be consulted for detailed information on storage, handling, and disposal procedures.

Are there alternatives to Yohimban-16-carboxylic acid,17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester,(3b,16b,17a,18b,20a)- (CAS: 131-01-1) in synthesis?

In the synthesis of this compound (CAS: 131-01-1), alternatives include the use of other methoxybenzoyl derivatives or different carboxylic acid derivatives. Common reagents such as benzoyl chloride or other aromatic carboxylic acids can be considered as substitutes to achieve similar molecular structures.

What is the market or research trend for Yohimban-16-carboxylic acid,17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester,(3b,16b,17a,18b,20a)- (CAS: 131-01-1)?

The market for this compound (CAS: 131-01-1) is primarily driven by its use in research and development for pharmaceuticals and natural product chemistry. Recent trends indicate increased interest in its potential applications in treating erectile dysfunction and as a research tool for studying hormone receptors. Price trends and demand are influenced by these factors and the availability of similar compounds.

How should waste containing Yohimban-16-carboxylic acid,17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester,(3b,16b,17a,18b,20a)- (CAS: 131-01-1) be handled?

Waste containing this compound (CAS: 131-01-1) should be collected in appropriate sealed containers and disposed of through professional waste disposal services. Environmental protection precautions include ensuring that the waste does not come into contact with water or air, and it should be incinerated or treated according to local and international regulations to minimize environmental impact.