Cas no 2572-03-4 ('Melaleucicsaeure')

'Melaleucicsaeure' structure
'Melaleucicsaeure' structure
Product Name:'Melaleucicsaeure'
CAS No:2572-03-4
MF:C30H46O5
MW:486.683249950409
CID:2012789
PubChem ID:14705606
Update Time:2025-04-21

'Melaleucicsaeure' Chemical and Physical Properties

Names and Identifiers

    • 'Melaleucicsaeure'
    • 3beta-Hydroxy-lup-20(29)-en-27,28-disaeure
    • 3beta-hydroxy-lup-20(29)-ene-27,28-dioic acid
    • 3beta-hydroxylup-20(29)-ene-27,28-dioic acid
    • melaleucic acid
    • Melaleucinsaeure
    • 2572-03-4
    • NCGC00347611-02
    • Melaleucic aicd
    • AKOS040735193
    • (3As,5aS,5bR,9S,11aR,13aR)-9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,5a-dicarboxylic acid
    • Inchi: 1S/C30H46O5/c1-17(2)18-9-14-29(24(32)33)15-16-30(25(34)35)19(23(18)29)7-8-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,30)6/h18-23,31H,1,7-16H2,2-6H3,(H,32,33)(H,34,35)
    • InChI Key: JWDDEDFQFOCWRN-UHFFFAOYSA-N
    • SMILES: CC(C1C2C(C(=O)O)(CCC3(C4(C(C5(C(CC4)C(C)(C)C(O)CC5)C)CCC32)C)C(=O)O)CC1)=C

Computed Properties

  • Exact Mass: 486.33452456g/mol
  • Monoisotopic Mass: 486.33452456g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 35
  • Rotatable Bond Count: 3
  • Complexity: 954
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 10
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 6.913
  • Topological Polar Surface Area: 94.8?2
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