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



Compound number:
MolPort-003-892-613
CAS number: 728917-96-2; 81-25-4
IUPAC:
(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid
IUPAC traditional:
cholic acid
SMILES:
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChI key:
BHQCQFFYRZLCQQ-OELDTZBJSA-N
Molecular formula:
C24H40O5
Molecular weight: 408.579
Solubility: not available

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Catalog: Building blocks Ships out: 11 business days Purity: 96%
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More Information

Compound Identifiers
Compound number: MolPort-003-892-613
CAS number: 728917-96-2; 81-25-4

Names, Synonyms and 3rd Party Identifiers
Name: ZINC000006858022
MFCD00003672
MFCD02940838
-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)
"3α,7α,12α-Trihydroxy-5β-cholanic acid, Cholanic acid"
3,7,12-trihydroxycholan-24-oic acid
(3alpha,5beta,7alpha,8xi,12alpha)-3,7,12-trihydroxycholan-24-oic acid
4-((1S,2S,7S,11S,16S,5R,9R,10R,14R,15R)-5,9,16-trihydroxy-2,15-dimethyltetracy clo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoic acid
(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid
(5?)-3?,7?,12?-trihydroxy-cholan-24-oic acid
Cholalic acid
Cholan-24-oic acid, 3,7,12-trihydroxy-, (3a,5b,7a,12a)-
cholic acid
CHOLICACID
(R)
(R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

InChI
InChI: 1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChI key: BHQCQFFYRZLCQQ-OELDTZBJSA-N

Calculated Properties
Molecular formula: C24H40O5
Molecular weight: 408.579

Other

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