Cas no 123202-28-8 (Cholan-24-oic acid,3,6-dihydroxy-6-methyl-, (3a,5b,6b)- (9CI))

Cholan-24-oic acid,3,6-dihydroxy-6-methyl-, (3a,5b,6b)- (9CI) structure
123202-28-8 structure
Product Name:Cholan-24-oic acid,3,6-dihydroxy-6-methyl-, (3a,5b,6b)- (9CI)
CAS No:123202-28-8
MF:C25H42O4
MW:406.598588466644
CID:211821
PubChem ID:195384
Update Time:2025-04-19

Cholan-24-oic acid,3,6-dihydroxy-6-methyl-, (3a,5b,6b)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Cholan-24-oic acid,3,6-dihydroxy-6-methyl-, (3a,5b,6b)- (9CI)
    • (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-6,10,13-trimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
    • 6-methylmurideoxycholic acid
    • (3alpha,5beta,6alpha)-3,6-dihydroxy-6-methylcholan-24-oic acid
    • 6-Mmdc
    • 3,6-Dihydroxy-6-methylcholanoic acid
    • 6-Me-Hdca
    • SCHEMBL10385200
    • 123202-28-8
    • 6-Methylhyodeoxycholic acid
    • Cholan-24-oic acid, 3,6-dihydroxy-6-methyl-, (3alpha,5beta,6alpha)-
    • 123202-27-7
    • 6-Mhdc
    • Inchi： 1S/C25H42O4/c1-15(5-8-22(27)28)18-6-7-19-17-14-25(4,29)21-13-16(26)9-11-24(21,3)20(17)10-12-23(18,19)2/h15-21,26,29H,5-14H2,1-4H3,(H,27,28)/t15-,16-,17+,18-,19+,20+,21-,23-,24-,25+/m1/s1
    • InChI Key： WAUIOEWDALWOPQ-NKJSALJZSA-N
    • SMILES： O[C@@]1(C)C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](C[C@H]21)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: 649
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 10
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 5.1
  • Topological Polar Surface Area: 77.8?2

Experimental Properties

  • Density: 1.11
  • Boiling Point: 548.2°C at 760 mmHg
  • Flash Point: 299.4°C
  • Refractive Index: 1.536

Cholan-24-oic acid,3,6-dihydroxy-6-methyl-, (3a,5b,6b)- (9CI) Related Literature

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