Cas no 91414-09-4 (Cholan-24-oic acid,3,7-dihydroxy-7-methyl-, (3a,5b,7b)- (9CI))

Cholan-24-oic acid,3,7-dihydroxy-7-methyl-, (3a,5b,7b)- (9CI) structure
91414-09-4 structure
Product Name:Cholan-24-oic acid,3,7-dihydroxy-7-methyl-, (3a,5b,7b)- (9CI)
CAS No:91414-09-4
MF:C25H42O4
MW:406.598588466644
CID:806658
PubChem ID:146328
Update Time:2025-04-19

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

Names and Identifiers

    • Cholan-24-oic acid,3,7-dihydroxy-7-methyl-, (3a,5b,7b)- (9CI)
    • (4R)-4-[(3R,5S,7R,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-7,10,13-trimeth yl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenan thren-17-yl]pentanoic acid
    • 3,7-DMC
    • 7-Mecdc
    • 91414-09-4
    • 7-Methylchenodeoxycholic acid
    • SCHEMBL592433
    • (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-7,10,13-trimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
    • 3,7-Dihydroxy-7-methylcholan-24-oic acid
    • Cholan-24-oic acid, 3,7-dihydroxy-7-methyl-, (3alpha,5beta,7beta)-
    • 7-Meudc
    • 7-Methylursodeoxycholic acid
    • 3alpha,7beta-Dihydroxy-7alpha-methyl-5beta-cholanoic acid
    • 3alpha,7alpha-Dihydroxy-7beta-methyl-5beta-cholanoic acid
    • DTXSID40919763
    • 3,7-Dihydroxy-7-methylcholanoic acid
    • Inchi： 1S/C25H42O4/c1-15(5-8-21(27)28)18-6-7-19-22-20(10-12-24(18,19)3)23(2)11-9-17(26)13-16(23)14-25(22,4)29/h15-20,22,26,29H,5-14H2,1-4H3,(H,27,28)/t15-,16+,17-,18-,19+,20+,22+,23+,24-,25-/m1/s1
    • InChI Key： AWOYSFVQDVPMBW-RSXMVHONSA-N
    • SMILES： O[C@]1(C)C[C@@H]2C[C@@H](CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[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°Cat760mmHg
  • Flash Point: 299.4°C
  • Refractive Index: 1.536

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

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