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361-09-1 | Sodium cholate
CAS No: 361-09-1 Catalog No: AG003UC2 MDL No:MFCD00064138
Product Description
Catalog Number:
AG003UC2
Chemical Name:
Sodium cholate
CAS Number:
361-09-1
Molecular Formula:
C24H39NaO5
Molecular Weight:
430.5532
MDL Number:
MFCD00064138
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
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
SMILES:
OC1CCC2(C(C1)CC(C1C2CC(O)C2(C1CCC2C(CCC(=O)[O-])C)C)O)C.[Na+]
EC Number:
206-643-5
UNII:
NU3Y4CCH8Z
Properties
Complexity:
643
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
11
Defined Bond Stereocenter Count:
0
Exact Mass:
430.27g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
430.561g/mol
Monoisotopic Mass:
430.27g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
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