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Cholic acid | SBID = 7 | Compound | Pubchem logo

Struc Structure

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Molecular Properties

Interactions: 3
PubChem TPSA/Å2: 98.0
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP): 3.6
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 4.0
Number of H-Bond Acceptors: 5.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 11.0
3D Volume/Å3: 316.7
Sum Formula: C24H40O5
M / g/mol: 408.579
Complexity: 637.0
Number of Conformers: 5.0

Identifiers

  • Tags: steroid, typical guest
  • Name: Cholic acid
  • Preferred Abbreviation: Cholic acid
  • IUPAC Name: (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]pentanoic acid
  • CAS: 81-25-4
  • CID: 221493
  • InChiKey: BHQCQFFYRZLCQQ-OELDTZBJSA-N
  • InChi: InChI=1S/C24H40O5/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)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
  • CanoSmiles: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
  • IsoSmiles: C[C@H](CCC(=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