Cas no 31107-49-0 (Cholest-7-en-6-one,3,5,14-trihydroxy-, (3b,5b)- (9CI))

Cholest-7-en-6-one,3,5,14-trihydroxy-, (3b,5b)- (9CI) structure
31107-49-0 structure
Product Name:Cholest-7-en-6-one,3,5,14-trihydroxy-, (3b,5b)- (9CI)
CAS No:31107-49-0
MF:C27H44O4
MW:432.635869026184
CID:308664
PubChem ID:161694
Update Time:2025-04-19

Cholest-7-en-6-one,3,5,14-trihydroxy-, (3b,5b)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Cholest-7-en-6-one,3,5,14-trihydroxy-, (3b,5b)- (9CI)
    • (9R,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
    • (3S,5S,9R,10R,13R,17R)-3,5,14-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
    • Cholest-7-en-6-one, 3,5,14-trihydroxy-, (3beta,5beta)-
    • 3,5,14-Trihydroxycholest-7-en-6-one
    • DTXSID60953205
    • Triol I
    • 31107-49-0
    • Inchi： 1S/C27H44O4/c1-17(2)7-6-8-18(3)20-11-14-26(30)22-15-23(29)27(31)16-19(28)9-12-25(27,5)21(22)10-13-24(20,26)4/h15,17-21,28,30-31H,6-14,16H2,1-5H3/t18-,19+,20-,21+,24-,25-,26?,27-/m1/s1
    • InChI Key： QBBDFCFQBGMQAR-JGCYWCJJSA-N
    • SMILES： OC12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H]1C2=CC([C@@]2(C[C@H](CC[C@]12C)O)O)=O

Computed Properties

  • Exact Mass: 432.32412
  • Monoisotopic Mass: 432.324
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 31
  • Rotatable Bond Count: 5
  • Complexity: 758
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 7
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 4.8
  • Topological Polar Surface Area: 77.8?2

Experimental Properties

  • Density: 1.13
  • Boiling Point: 574.9°C at 760 mmHg
  • Flash Point: 315.6°C
  • Refractive Index: 1.557
  • PSA: 77.76

Cholest-7-en-6-one,3,5,14-trihydroxy-, (3b,5b)- (9CI) Related Literature

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