Cas no 209545-05-1 (Ursolic acid)

Ursolic acid structure
Ursolic acid structure
Product Name:Ursolic acid
CAS No:209545-05-1
MF:C30H48O3
MW:456.7003
CID:4738161
Update Time:2020-09-18

Ursolic acid Chemical and Physical Properties

Names and Identifiers

    • Ursolic acid
    • Prunol
    • Malol
    • Urson
    • NSC4060
    • P3M2575F3F
    • 3-epi-ursolic acid
    • HNMR
    • .beta.-Ursolic acid
    • Bungeolic acid
    • Merotaine
    • SMR000445681
    • Inchi： 1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
    • InChI Key： WCGUUGGRBIKTOS-GPOJBZKASA-N
    • SMILES： O([H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]([H])(C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4(C(=O)O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]4([H])C3=C([H])C([H])([H])[C@@]12[H]

Computed Properties

  • Exact Mass: 456.360345g/mol
  • Monoisotopic Mass: 456.360345g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 33
  • Rotatable Bond Count: 1
  • Complexity: 874
  • 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
  • Topological Polar Surface Area: 57.5
  • Molecular Weight: 456.7g/mol
  • XLogP3: 7.3

Experimental Properties

  • Color/Form: Platelets from alcohol
  • Melting Point: 284 °C
  • Solubility: One part dissolves in 88 parts methanol, 178 alcohol, (35 boiling alcohol), 140 ether, 388 chloroform, 1675 carbon disulfide. Moderately soluble in acetone. Soluble in hot glacial acetic acid and in 2% alcoholic NaOH. Insoluble in petroleum ether.
  • LogP: log Kow = 7.92 (est)
  • Vapor Pressure: 3.49X10-14 mm Hg at 25 °C (est)

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