cholic acid sodium salt | SBID = 2072 | 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: C24H39NaO5
M / g/mol: 430.55323
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: cholic acid sodium salt
  • Preferred Abbreviation: CA
  • IUPAC Name:
  • CAS:
  • CID: -898
  • InChiKey: NRHMKIHPTBHXPF-UHFFFAOYSA-M
  • 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
  • CanoSmiles: [Na]OC(=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(O[Na])=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