Cas no 6153-31-7 (Oleanolic acid benzoate)

Oleanolic acid benzoate structure
Oleanolic acid benzoate structure
Product Name:Oleanolic acid benzoate
CAS No:6153-31-7
MF:C37H52O4
MW:560.806391716003
CID:46448
PubChem ID:12094720
Update Time:2025-04-18

Oleanolic acid benzoate Chemical and Physical Properties

Names and Identifiers

    • Oleanolic acid benzoate
    • (3beta)-3-(Benzoyloxy)-olean-12-en-28-oic acid
    • benzoate of oleanolic acid
    • (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
    • CHEMBL3126477
    • BDBM50102742
    • 6153-31-7
    • Inchi： 1S/C37H52O4/c1-32(2)19-21-37(31(39)40)22-20-35(6)25(26(37)23-32)13-14-28-34(5)17-16-29(41-30(38)24-11-9-8-10-12-24)33(3,4)27(34)15-18-36(28,35)7/h8-13,26-29H,14-23H2,1-7H3,(H,39,40)/t26-,27-,28+,29-,34-,35+,36+,37-/m0/s1
    • InChI Key： AFUJWZAKNFIQGK-RRLKWQEHSA-N
    • SMILES： O(C(C1C=CC=CC=1)=O)[C@H]1CC[C@@]2(C)[C@H](C1(C)C)CC[C@@]1(C)[C@]3(C)CC[C@@]4(C(=O)O)CCC(C)(C)C[C@H]4C3=CC[C@@H]12

Computed Properties

  • Exact Mass: 560.38656014g/mol
  • Monoisotopic Mass: 560.38656014g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 41
  • Rotatable Bond Count: 4
  • Complexity: 1110
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 9.7
  • Topological Polar Surface Area: 63.6?2

Experimental Properties

  • Density: 1.3
  • Boiling Point: 630.7 °C at 760 mmHg
  • Flash Point: 188.4 °C
  • Refractive Index: 1.573
  • PSA: 63.60000
  • LogP: 9.09830

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