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sodium 2-[(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]acetate

sodium 2-[(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]acetate

CAS: 863-57-0

Formula: C26H42NNaO6

SMILES: [Na+].C[C@H](CCC(=O)NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

IUPAC: sodium 2-[(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]acetate

InChI: InChI=1S/C26H43NO6.Na/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);/q;+1/p-1/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-;/m1./s1

Composition: C (64.04%), H (8.68%), N (2.87%), Na (4.71%), O (19.69%)

Molar Mass: 487.613

Atom Count: 76

Heavy Atom Count: 34

Properties
Properties
Common Names glycocholate sodium; glycocholate sodium salt; glycocholic acid sodium salt; monosodium glycocholic acid; sodium glycocholate
Aromatic Ring Count 0
Asymmetric Atom Count 11
Exact Mass 487.29098236
Formal Charge 0
FSP3 0.92
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 4
InChIKey OABYVIYXWMZFFJ-ZUHYDKSRSA-M
Lipinski's Rule of Five 1
Molar Refractivity 134.43
Topological Polar Surface Area 129.92
Polarizability 49.21
Ring Count 4
Rotatable Bond Count 6

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