Catalog Number
ACM10421495
Product Name
Hyodeoxycholic acid sodium salt
Category
Heterocyclic Organic Compound
Synonyms
Sodium 3α,6α-dihydroxy-5β-cholan-24-oate
IUPAC Name
Sodium;(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
Molecular Formula
C24H39NaO4
Canonical SMILES
CC(CCC(=O)[O-])C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C.[Na+]
InChI
InChI=1S/C24H40O4.Na/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-;/m1./s1
InChI Key
DUYSCILLIVEITB-ADQIWYCWSA-M
Covalently-Bonded Unit Count
2
Defined Atom Stereocenter Count
10
Hydrogen Bond Acceptor Count
4
Hydrogen Bond Donor Count
2
Isomeric SMILES
C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
Monoisotopic Mass
414.274604
Topological Polar Surface Area
80.6 Ų
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