NAVIGATION


Sodium cholate

Catalog Number
ACM361091
CAS Number
361-09-1
Product Name
Sodium cholate
Structure
Category
Polymerization Additives
Synonyms
3α,7α,12α-Trihydroxy-5β-cholan-24-oic acid, monosodium salt
IUPAC Name
sodium;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 Weight
430.6
Molecular Formula
C24H39O5Na
Canonical SMILES
CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]
InChI
InChI=1S/C24H40O5.Na/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);/q;+1/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;/m1./s1
InChI Key
NRHMKIHPTBHXPF-TUJRSCDTSA-M
Melting Point
292 °C
Purity
≥98%
Solubility
≥40% (in water at 20 °C)
Appearance
White powder
Complexity
643
Covalently-Bonded Unit Count
2
Defined Atom Stereocenter Count
11
EC Number
206-643-5
Exact Mass
430.26951862
Formal Charge
0
Heavy Atom Count
30
Hydrogen Bond Acceptor Count
5
Hydrogen Bond Donor Count
3
Isomeric SMILES
C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.[Na+]
MeSH Entry Terms
Cholate, Sodium;Choleate, Sodium;Sodium Cholate;Sodium Choleate
Monoisotopic Mass
430.26951862
pH
5-8 (1% solution in water)
Rotatable Bond Count
4
Storage Conditions
Ambient temperature
Topological Polar Surface Area
101 Ų
UNII
NU3Y4CCH8Z
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