(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
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![(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/75cec9a7b443447e98d1052b68856bb0.png "(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid")
(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
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CAS No:
62681-12-3
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Formula:
C24H38O4
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Chemical Name:
(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
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Synonyms:
3alpha,12alpha-Dihydroxy-5beta-chol-6-en-24-oic acid;62681-12-3;C11637;CHEBI:73926;DTXSID80332073;chol-6-en-24-oic acid, 3,12-dihydroxy-, (3alpha,5beta,12alpha)-;LMST04010220;3alpha,12alpha-Dihydroxy-5beta-chol-6-enoate;5beta-Chol-6-enic acid, 3alpha,12alpha-dihydroxy-;Q27144249;3alpha,12alpha-Dihydroxy-5beta-chola-6-ene-24-oic acid;(3alpha,5beta,12alpha)-3,12-dihydroxychol-6-en-24-oic acid
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CAS No:
Description
3alpha,12alpha-dihydroxy-5beta-chol-6-en-24-oic acid is a dihydroxy-5beta-cholanic acid that is deoxycholic acid with a double bond at position 6. It has a role as a metabolite. It is a bile acid and a dihydroxy-5beta-cholanic acid. It derives from a deoxycholic acid.
(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid Basic Attributes
390.6 g/mol
390.27700969 g/mol
DTXSID80332073
(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid Use and Manufacturing
Lipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C24 bile acids, alcohols, and derivatives [ST0401]
Computed Properties
Molecular Weight:390.6
XLogP3:4.3
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:4
Exact Mass:390.27700969
Monoisotopic Mass:390.27700969
Topological Polar Surface Area:77.8
Heavy Atom Count:28
Complexity:645
Defined Atom Stereocenter Count:10
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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