Sodium glycocholate | SBID = 543 | Compound | Pubchem logo

Struc Structure

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Molecular Properties

Interactions: 4
PubChem TPSA/Å2: 130.0
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 4.0
Number of H-Bond Acceptors: 6.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 11.0
3D Volume/Å3:
Sum Formula: C26H42NNaO6
M / g/mol: 487.6
Complexity: 766.0
Number of Conformers: 0.0

Identifiers

  • Tags: steroid, typical guest
  • Name: Sodium glycocholate
  • Preferred Abbreviation: Sodium glycocholate
  • IUPAC Name: sodium;2-[[(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]pentanoyl]amino]acetate
  • CAS: 863-57-0
  • CID: 23670522
  • InChiKey: OABYVIYXWMZFFJ-ZUHYDKSRSA-M
  • 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
  • CanoSmiles: CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]
  • IsoSmiles: C[C@H](CCC(=O)NCC(=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+]