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

Compound number:
MolPort-001-794-648
CAS number: 434-13-9
IUPAC:
(4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid
IUPAC traditional:
lithocholic 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]3CC[C@]12C
InChI key:
SMEROWZSTRWXGI-HVATVPOCSA-N
Molecular formula:
C24H40O3
Molecular weight: 376.581
Sample Reformatting

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Catalog: Building blocks Ships out: 5 business days Purity: 98%
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25 g October 23, 2019 100.64 USD
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Catalog: Building blocks Ships out: 10 business days Purity: 98%
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Catalog: Building blocks Ships out: 10 business days Purity: 96%
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5 g October 30, 2019 50.00 USD
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25 g October 30, 2019 171.00 USD
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More Information

Compound Identifiers
Compound number: MolPort-001-794-648
CAS number: 434-13-9

Names, Synonyms and 3rd Party Identifiers
Name: ZINC000003918156
MFCD00003682
(3?,5?)-3-hydroxy-cholan-24-oic acid
3?-Hydroxy-5?-cholanic acid
3??-Hydroxy-5??-cholanic acid
3α-Hydroxy-5β-cholanic acid
(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
(4S)-4-((1S,2S,11S,5R,7R,10R,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0. 0<2,7>.0<11,15>]heptadec-14-yl)pentanoic acid
Cholan-24-oic acid, 3-hydroxy-, (3a,5b)-
lithocholic acid
Lithocolic acid
LITHOCOLICACID

InChI
InChI: 1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
InChI key: SMEROWZSTRWXGI-HVATVPOCSA-N

Calculated Properties
Molecular formula: C24H40O3
Molecular weight: 376.581

Other

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2019 MolPort, v3.22, release date 14-10-2019 15:00 (+0200). All rights reserved.
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