Cas no 109582-23-2 (Cholan-24-oic acid,3,12-dihydroxy-7-methyl-, (3a,5b,12a)- (9CI))

Cholan-24-oic acid,3,12-dihydroxy-7-methyl-, (3a,5b,12a)- (9CI) structure
109582-23-2 structure
Product Name:Cholan-24-oic acid,3,12-dihydroxy-7-methyl-, (3a,5b,12a)- (9CI)
CAS No:109582-23-2
MF:C25H42O4
MW:406.598588466644
CID:174289
PubChem ID:176130
Update Time:2025-04-19

Cholan-24-oic acid,3,12-dihydroxy-7-methyl-, (3a,5b,12a)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Cholan-24-oic acid,3,12-dihydroxy-7-methyl-, (3a,5b,12a)- (9CI)
    • (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-7,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
    • 7-methyldeoxycholic acid
    • (3alpha,5beta,12alpha,17xi)-3,12-dihydroxy-7-methylcholan-24-oic acid
    • 3alpha,12alpha-Dihydroxy-7-xi-methyl-5beta-cholanoic acid
    • 7-Me-Dca
    • Cholan-24-oic acid, 3,12-dihydroxy-7-methyl-, (3alpha,5beta,12alpha)-
    • 109582-23-2
    • DTXSID70911250
    • 3,12-Dihydroxy-7-methylcholan-24-oic acid
    • Inchi： 1S/C25H42O4/c1-14(5-8-22(28)29)18-6-7-19-23-15(2)11-16-12-17(26)9-10-24(16,3)20(23)13-21(27)25(18,19)4/h14-21,23,26-27H,5-13H2,1-4H3,(H,28,29)/t14-,15?,16-,17-,18?,19+,20+,21+,23+,24+,25-/m1/s1
    • InChI Key： UTDFMMXQANBWNX-CWUPUNKTSA-N
    • SMILES： O[C@H]1C[C@@H]2[C@@]3(C)CC[C@H](C[C@H]3CC(C)[C@H]2[C@@H]2CCC([C@H](C)CCC(=O)O)[C@]21C)O

Computed Properties

  • Exact Mass: 406.308
  • Monoisotopic Mass: 406.308
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 29
  • Rotatable Bond Count: 4
  • Complexity: 634
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 9
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 5.2
  • Topological Polar Surface Area: 77.8?2

Experimental Properties

  • Density: 1.105
  • Boiling Point: 552.1°Cat760mmHg
  • Flash Point: 301.8°C
  • Refractive Index: 1.534

Cholan-24-oic acid,3,12-dihydroxy-7-methyl-, (3a,5b,12a)- (9CI) Related Literature

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