Sodium taurocholate | SBID = 545 | Compound | Pubchem logo

Struc Structure

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Molecular Properties

Interactions: 4
PubChem TPSA/Å2: 155.0
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 4.0
Number of H-Bond Acceptors: 7.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 11.0
3D Volume/Å3:
Sum Formula: C26H44NNaO7S
M / g/mol: 537.7
Complexity: 897.0
Number of Conformers: 0.0

Identifiers

  • Tags: steroid, typical guest
  • Name: Sodium taurocholate
  • Preferred Abbreviation: Sodium taurocholate
  • 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]ethanesulfonate
  • CAS: 145-42-6
  • CID: 23666345
  • InChiKey: JAJWGJBVLPIOOH-IZYKLYLVSA-M
  • InChi: InChI=1S/C26H45NO7S.Na/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;/m1./s1
  • CanoSmiles: CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]
  • IsoSmiles: C[C@H](CCC(=O)NCCS(=O)(=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+]