(3AS,7R,10E,11AR)-3A,4,5,6,7,8,9,11A-OCTAHYDRO-7-HYDROPEROXY-10-METHYL-3,6-BIS(METHYLENE)CYCLODECA[B]FURAN-2(3H)-ONE (VERLOTORIN)

/static/temp/default.svg Search structure
Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID001106330

Structure

InChI Key IXRHWRRLTANMPL-CVZWCJCVSA-N
Smiles C/C/1=C[C@@H]2[C@@H](CCC(=C)[C@@H](CC1)OO)C(=C)C(=O)O2
InChI
InChI=1S/C15H20O4/c1-9-4-7-13(19-17)10(2)5-6-12-11(3)15(16)18-14(12)8-9/h8,12-14,17H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H20O4
Molecular Weight 264.14
AlogP 3.02
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 55.76
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 31105-79-0
NORMAN SUSDAT
PubChem 13895607
ChemSpider 26330608.0
CONTENTS