Cas no 6268-71-9 ((3beta,5alpha)-3-(acetyloxy)-4,4,14-trimethyl-7,11-dioxochol-8-en-24-oic acid)

(3beta,5alpha)-3-(acetyloxy)-4,4,14-trimethyl-7,11-dioxochol-8-en-24-oic acid structure
6268-71-9 structure
Product Name:(3beta,5alpha)-3-(acetyloxy)-4,4,14-trimethyl-7,11-dioxochol-8-en-24-oic acid
CAS No:6268-71-9
MF:C29H42O6
MW:486.640189647675
CID:957237
PubChem ID:235194
Update Time:2025-04-19

(3beta,5alpha)-3-(acetyloxy)-4,4,14-trimethyl-7,11-dioxochol-8-en-24-oic acid Chemical and Physical Properties

Names and Identifiers

    • (3beta,5alpha)-3-(acetyloxy)-4,4,14-trimethyl-7,11-dioxochol-8-en-24-oic acid
    • A,5
    • NSC-36291
    • (3
    • A)-3-(acetyloxy)-4,4,14-trimethyl-7,11-dioxochol-8-en-24-oic acid
    • 6268-71-9
    • NSC36291
    • DTXSID80284240
    • NSC-127730
    • NSC127730
    • Inchi： 1S/C29H42O6/c1-16(8-9-23(33)34)18-10-13-28(6)25-19(31)14-21-26(3,4)22(35-17(2)30)11-12-27(21,5)24(25)20(32)15-29(18,28)7/h16,18,21-22H,8-15H2,1-7H3,(H,33,34)/t16-,18-,21+,22+,27+,28+,29-/m1/s1
    • InChI Key： JIKRXLHICUVFAL-SLVDGWKCSA-N
    • SMILES： O(C(C)=O)[C@H]1CC[C@]2(C)C3C(C[C@]4(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@]4(C)C=3C(C[C@H]2C1(C)C)=O)=O

Computed Properties

  • Exact Mass: 486.29826
  • Monoisotopic Mass: 486.298
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 35
  • Rotatable Bond Count: 6
  • Complexity: 1010
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 7
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 5
  • Topological Polar Surface Area: 97.7?2

Experimental Properties

  • Density: 1.17
  • Boiling Point: 597.7°C at 760 mmHg
  • Flash Point: 188.8°C
  • Refractive Index: 1.544
  • PSA: 97.74
  • LogP: 5.52630

(3beta,5alpha)-3-(acetyloxy)-4,4,14-trimethyl-7,11-dioxochol-8-en-24-oic acid Related Literature

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