taurocholic acid sodium salt | SBID = 2076 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 3
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 0.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C26H44NNaO8S
M / g/mol: 553.68423
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: taurocholic acid sodium salt
  • Preferred Abbreviation: TCA
  • IUPAC Name:
  • CAS:
  • CID: -902
  • InChiKey: CMFZJNQVSGUOQP-UHFFFAOYSA-M
  • InChi: InChI=1S/C26H45NO8S.Na/c1-15(4-7-23(31)35-27-10-11-36(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;/h15-22,24,27-30H,4-14H2,1-3H3,(H,32,33,34);/q;+1/p-1
  • CanoSmiles: [Na]OS(=O)(=O)CCNOC(=O)CCC([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
  • IsoSmiles: C[C@@]1([C@H]2CC[C@@H]1C(CCC(ONCCS(=O)(O[Na])=O)=O)C)[C@H](C[C@H]3[C@H]2[C@H](O)C[C@@H]4C[C@H](O)CC[C@@]43C)O