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Home>Molecule

(4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid

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Compound number:	MolPort-002-507-414
CAS number:	83-44-3
IUPAC:	(4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid
IUPAC traditional:	deoxycholic acid
SMILES:	C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C \|r\|
InChI key:	KXGVEGMKQFWNSR-LLQZFEROSA-N
Molecular formula:	C24H40O4
Molecular weight:	392.58
Solubility:	not available

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Compound Identifiers

Compound number:	MolPort-002-507-414
CAS number:	83-44-3

Names, Synonyms and 3rd Party Identifiers

Name:	ZINC000003914810
	MFCD00003673
	3,12-dihydroxycholan-24-oic acid
	(3?,5?,12?)-3,12-dihydroxy-cholan-24-oic acid
	3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid
	(3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oic acid
	4-(3,12-Dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoic acid
	4-(3,2-Dihydroxy-0,3-dimethyl-hexadecahydro-cyclopentaaphenanthren-7-yl)-pentanoic acid
	(4R)-4-((1S,2S,11S,16S,5R,7R,10R,14R,15R)-5,16-dihydroxy-2,15-dimethyltetracyc lo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoic acid
	(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid
	(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
	(4S)-4-((1S,2S,11S,16S,5R,7R,10R,14R,15R)-5,16-dihydroxy-2,15-dimethyltetracyc lo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoic acid
	7-Deoxycholic acid
	Cholan-24-oic acid, 3,12-dihydroxy-, (3a,5b,12a)-
	Cholanoic AcidDesoxycholic acid
	Deoxycholate, Desoxycholic acid, Cholerebic, Cholorebic
	Deoxycholic acid
	(R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

InChI

InChI:	1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
InChI key:	KXGVEGMKQFWNSR-LLQZFEROSA-N

Calculated Properties

Molecular formula:	C24H40O4
Molecular weight:	392.58

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(4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid

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