Cas no 41060-01-9 (Diplodiatoxin)

Diplodiatoxin structure
Diplodiatoxin structure
Product Name:Diplodiatoxin
CAS No:41060-01-9
MF:C18H28O4
MW:308.412526130676
CID:1997301
PubChem ID:12309246
Update Time:2025-04-21

Diplodiatoxin Chemical and Physical Properties

Names and Identifiers

    • Diplodiatoxin
    • (1S,2R,4aS)-1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylic acid
    • 1,2,4a,5,6,7,8,8a-Octahydro-1-(3-hydroxy-1-oxopropyl)-1,3,6,8-tetramethyl-2-naphthalenecarboxylic acid, 9CI
    • CHEBI:174949
    • 1-(3-Hydroxypropanoyl)-1,3,6,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid
    • 41060-01-9
    • DTXSID70961417
    • Inchi: 1S/C18H28O4/c1-10-7-11(2)15-13(8-10)9-12(3)16(17(21)22)18(15,4)14(20)5-6-19/h9-11,13,15-16,19H,5-8H2,1-4H3,(H,21,22)
    • InChI Key: SFTQDPVLDKOILY-UHFFFAOYSA-N
    • SMILES: O=C(CCO)C1(C)C(C(=O)O)C(C)=CC2CC(C)CC(C)C12

Computed Properties

  • Exact Mass: 308.19875937g/mol
  • Monoisotopic Mass: 308.19875937g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 22
  • Rotatable Bond Count: 4
  • Complexity: 495
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 6
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.3
  • Topological Polar Surface Area: 74.6?2
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