deoxycholic acid sodium salt | SBID = 2074 | Compound | Pubchem logo

Struc Structure

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Molecular Properties

Interactions: 3
PubChem TPSA/Å2: 80.6
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 2.0
Number of H-Bond Acceptors: 4.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 10.0
3D Volume/Å3:
Sum Formula: C24H39NaO4
M / g/mol: 414.6
Complexity: 612.0
Number of Conformers: 0.0

Identifiers

  • Tags: salt, typical guest
  • Name: deoxycholic acid sodium salt
  • Preferred Abbreviation: Sodium deoxycholate
  • IUPAC Name: sodium;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
  • CAS:
  • CID: 23668196
  • InChiKey: FHHPUSMSKHSNKW-SMOYURAASA-M
  • InChi: InChI=1S/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1
  • CanoSmiles: CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]
  • IsoSmiles: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]