Cas no 2189-86-8 (Acetyl-eburicoic-acid)

Acetyl-eburicoic-acid structure
Acetyl-eburicoic-acid structure
Product Name:Acetyl-eburicoic-acid
CAS No:2189-86-8
MF:C33H52O4
MW:512.763590812683
CID:2011187
PubChem ID:44575769
Update Time:2025-04-21

Acetyl-eburicoic-acid Chemical and Physical Properties

Names and Identifiers

    • Acetyl-eburicoic-acid
    • (+)-Acetyl eburicoic acid
    • (2R)-2-((3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid
    • 2189-86-8
    • Acetyl eburicoic acid
    • (2R)-2-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
    • CHEMBL486258
    • Inchi: 1S/C33H52O4/c1-20(2)21(3)10-11-23(29(35)36)24-14-18-33(9)26-12-13-27-30(5,6)28(37-22(4)34)16-17-31(27,7)25(26)15-19-32(24,33)8/h20,23-24,27-28H,3,10-19H2,1-2,4-9H3,(H,35,36)
    • InChI Key: IMWCOHWUNCFQDX-UHFFFAOYSA-N
    • SMILES: CC(C(CCC(C(=O)O)C1C2(C(C3CCC4C(CCC(C4(C)C)OC(=O)C)(C)C=3CC2)(C)CC1)C)=C)C

Computed Properties

  • Exact Mass: 512.38656014Da
  • Monoisotopic Mass: 512.38656014Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 37
  • Rotatable Bond Count: 8
  • Complexity: 988
  • 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: 9.305
  • Topological Polar Surface Area: 63.6?2
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