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

Compound number:
MolPort-003-929-721
CAS number: 81-23-2
IUPAC:
(4R)-4-[(1R,3aS,3bR,5aS,9aS,9bS,11aR)-9a,11a-dimethyl-4,7,11-trioxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid
IUPAC traditional:
dehydrocholic
SMILES:
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1CC3=O
InChI key:
OHXPGWPVLFPUSM-KLRNGDHRSA-N
Molecular formula:
C24H34O5
Molecular weight: 402.531
Solubility: not available
Sample Reformatting

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Catalog: Building blocks Ships out: 10 business days Purity: 95%
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5 g December 26, 2019 160.00 USD
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More Information

Compound Identifiers
Compound number: MolPort-003-929-721
CAS number: 81-23-2

Names, Synonyms and 3rd Party Identifiers
Name: ZINC000003860869
MFCD00066410
4-((1S,2S,7S,11S,10R,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0<2, 7>.0<11,15>]heptadec-14-yl)pentanoic acid
(4R)-4-[(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
Cholan-24-oic acid, 3,7,12-trioxo-, (5b)-
Decholin, Dehystolin, Felacrinos, Sanocholen
dehydrocholic acid

InChI
InChI: 1S/C24H34O5/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/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
InChI key: OHXPGWPVLFPUSM-KLRNGDHRSA-N

Calculated Properties
Molecular formula: C24H34O5
Molecular weight: 402.531

Other

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2019 MolPort, v3.29, release date 12-12-2019 12:00 (+0200). All rights reserved.
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