(3α,5β,E)-6-Ethylidene-3-hydroxy-7-oxocholan-24-oic Acid

Basic Information

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CAS Number

1516887-33-4

Molecular Formula

C26H40O4

Molecular Weight

416.59 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Fine Chemicals Surfactants Anionic Surfactants

Polymers and Plastics Thermoplastics Polyolefins

Basic Physical Properties

SMILES

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C/C=C\1/C(=O)[C@H]2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2([C@H]1C[C@H](O)CC2)C)[C@@H](CCC(=O)O)C

InChI

InChI=1S/C26H40O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h5,15-16,18-21,23,27H,6-14H2,1-4H3,(H,28,29)/b17-5+/t15-,16-,18-,19+,20+,21+,23+,25-,26-/m1/s1

InChIKey

RDCBMNFSJFALPG-VRYJCBLKSA-N

LogP

5.2423000000000055

Topological Polar Surface Area

74.6 Å²

Hydrogen Bond Donor/Acceptor

2 / 4

Complexity

741

Synonyms & References

English

(E)-3α-hydroxy-6-ethylidene-7-keto-5β-cholan-24-oic acid
Obeticholic Acid-G
(3alpha,5beta,6E)-6-Ethylidene-3-hydroxy-7-oxocholan-24-oic acid
(E)-3α-hydroxy-6-ethylidene-7-keto-5β-cholan-24-oic acidid
(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R,Z)-6-ethylidene-3-hydroxy-10,13-diMethyl-7-oxo- hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
Obeticholic Acid N-5
(R)-methyl 4-((3R,5S,7R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
(R)-methyl 4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-(tert-butyldimethylsilyloxy)-10,13-dimethyl-7-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
(4R)-4-((3R,5R,10R,13R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta
Cholan-24-oic acid, 6-ethylidene-3-hydroxy-7-oxo-, (3α,5β,6E)-
Obeticholic Acid N-2
(E)-3-hydroxy-6-ethylidene-7-keto-5-cholan-24-oic acid
(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R,E)-6-Ethylidene-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
4-[(6Z)-6-Ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyc
4-[(6Z)-6-Ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

MDL Number

MFCD28411244

FAQ

What regulatory guidelines apply to (3α,5β,E)-6-Ethylidene-3-hydroxy-7-oxocholan-24-oic Acid (CAS: 1516887-33-4)?

Regulatory guidelines for (3α,5β,E)-6-Ethylidene-3-hydroxy-7-oxocholan-24-oic Acid (CAS: 1516887-33-4) include GHS classification, REACH regulations, FDA and EPA requirements. GHS categorizes this compound based on its potential hazards, while REACH requires documentation of its environmental and health impacts. FDA and EPA regulations focus on its use in pharmaceuticals and environmental releases, ensuring compliance with safety and environmental standards.

Are there alternatives to (3α,5β,E)-6-Ethylidene-3-hydroxy-7-oxocholan-24-oic Acid (CAS: 1516887-33-4) in synthesis?

In synthesis, alternatives to (3α,5β,E)-6-Ethylidene-3-hydroxy-7-oxocholan-24-oic Acid (CAS: 1516887-33-4) include isomers such as (3α,5α,E)-isomer and (3α,5β,Z)-isomer. Common alternative reagents include ethylidene acetate and other cholan derivatives. These alternatives offer similar structural and functional properties, making them viable substitutes in various chemical reactions.

What is the market or research trend for (3α,5β,E)-6-Ethylidene-3-hydroxy-7-oxocholan-24-oic Acid (CAS: 1516887-33-4)?

The market for (3α,5β,E)-6-Ethylidene-3-hydroxy-7-oxocholan-24-oic Acid (CAS: 1516887-33-4) is driven by emerging research in pharmaceuticals and dermatology. Recent trends indicate increased interest in its anti-inflammatory and antimicrobial properties. Market research suggests potential growth in demand for this compound, particularly in the development of topical treatments and advanced skincare products.

How should waste containing (3α,5β,E)-6-Ethylidene-3-hydroxy-7-oxocholan-24-oic Acid (CAS: 1516887-33-4) be handled?

Waste containing (3α,5β,E)-6-Ethylidene-3-hydroxy-7-oxocholan-24-oic Acid (CAS: 1516887-33-4) should be collected in lined containers and stored in a cool, dry place away from sources of ignition. Incineration is a recommended method for disposal, ensuring it meets environmental protection standards. Alternatively, professional waste disposal services can manage larger quantities to ensure compliance with regulatory requirements and environmental safety.