Cas no 108322-31-2 (oleanolic acid 3-O-monoglucuronide)

oleanolic acid 3-O-monoglucuronide structure
108322-31-2 structure
Product Name:oleanolic acid 3-O-monoglucuronide
CAS No:108322-31-2
MF:C36H56O9
MW:632.824452400208
CID:894076
Update Time:2023-04-05

oleanolic acid 3-O-monoglucuronide Chemical and Physical Properties

Names and Identifiers

    • oleanolic acid 3-O-monoglucuronide
    • (3beta)-28-hydroxy-28-oxoolean-12-en-3-yl beta-D-glucopyranosiduronic acid
    • Monoglucuronide F
    • Oleanolic acid 3-O-glucuronide
    • Inchi： 1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29?,33-,34+,35+,36-/m0/s1
    • InChI Key： IUCHKMAZAWJNBJ-QXZFGXEHSA-N
    • SMILES： C(O)(=O)[C@]12[C@@](C3=CC[C@]4([H])[C@]5(C)[C@](CC[C@]4([C@@]3(CC1)C)C)([H])C(C)(C)[C@@H](OC1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O)CC5)([H])CC(C)(C)CC2

Computed Properties

  • Exact Mass: 632.392433
  • Monoisotopic Mass: 632.392433
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 9
  • Heavy Atom Count: 45
  • Rotatable Bond Count: 4
  • Complexity: 1260
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 13
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 6.1
  • Topological Polar Surface Area: 154

Experimental Properties

  • Density: 1.27
  • Boiling Point: 750.8°C at 760 mmHg
  • Flash Point: 228.6°C
  • Refractive Index: 1.59

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