Cas no 122018-96-6 (Cholan-24-oic acid, 3,7-dihydroxy-, (3alpha,5beta,7beta)-, mixt. with 5-methyl-2-(1-methylethyl)cyclohexanol)

Cholan-24-oic acid, 3,7-dihydroxy-, (3alpha,5beta,7beta)-, mixt. with 5-methyl-2-(1-methylethyl)cyclohexanol structure
122018-96-6 structure
Product Name:Cholan-24-oic acid, 3,7-dihydroxy-, (3alpha,5beta,7beta)-, mixt. with 5-methyl-2-(1-methylethyl)cyclohexanol
CAS No:122018-96-6
MF:C34H60O5
MW:548.837211608887
CID:209500
PubChem ID:3081208
Update Time:2025-04-19

Cholan-24-oic acid, 3,7-dihydroxy-, (3alpha,5beta,7beta)-, mixt. with 5-methyl-2-(1-methylethyl)cyclohexanol Chemical and Physical Properties

Names and Identifiers

    • Cholan-24-oic acid, 3,7-dihydroxy-, (3alpha,5beta,7beta)-, mixt. with 5-methyl-2-(1-methylethyl)cyclohexanol
    • (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoic acid,5-methyl-2-propan-2-ylcyclohexan
    • Cholan-24-oic acid, 3,7-dihydroxy-, (3alpha,5beta,7beta)-, mixt. with 5-methyl-2-(1-methylethy...
    • Ursometh
    • (3alpha,5beta,7beta)-3,7-dihydroxycholan-24-oic acid - 5-methyl-2-(1-methylethyl)cyclohexanol (1:1)
    • Udca-menthol
    • (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoic acid;5-methyl-2-propan-2-ylcyclohexan-1-ol
    • 122018-96-6
    • 3,7-Dihydroxycholan-24-oic acid--5-methyl-2-(propan-2-yl)cyclohexan-1-ol (1/1)
    • DTXSID60924056
    • Inchi： 1S/C24H40O4.C10H20O/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26;1-7(2)9-5-4-8(3)6-10(9)11/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);7-11H,4-6H2,1-3H3/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-;/m1./s1
    • InChI Key： KJPXEYQYWBUMAF-FUXQPCDDSA-N
    • SMILES： O[C@H]1C[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.OC1CC(C)CCC1C(C)C

Computed Properties

  • Exact Mass: 548.4443
  • Monoisotopic Mass: 548.444
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 39
  • Rotatable Bond Count: 5
  • Complexity: 726
  • Covalently-Bonded Unit Count: 2
  • Defined Atom Stereocenter Count: 10
  • Undefined Atom Stereocenter Count : 3
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 98?2

Experimental Properties

  • Density: g/cm3
  • Boiling Point: 547.1°Cat760mmHg
  • Flash Point: 298.8°C
  • PSA: 97.99

Cholan-24-oic acid, 3,7-dihydroxy-, (3alpha,5beta,7beta)-, mixt. with 5-methyl-2-(1-methylethyl)cyclohexanol Related Literature

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