Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID80894000

Structure

InChI Key BDGOANHBKYFDGC-KTGRICDKSA-N
Smiles C/C1=C2[C@H]3[C@H]([C@@](C)(O)O[C@H]3/C(C)=CC[C@H]4C(C(C)C)=C(OC)C(O[C@]4(C)CC1)=O)C(O/2)=O
InChI
InChI=1S/C25H34O7/c1-12(2)16-15-9-8-13(3)20-17-18(25(6,28)31-20)22(26)30-19(17)14(4)10-11-24(15,5)32-23(27)21(16)29-7/h8,12,15,17-18,20,28H,9-11H2,1-7H3/b13-8-,19-14+/t15-,17+,18-,20-,24+,25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H34O7
Molecular Weight 446.23
AlogP 3.78
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 91.29
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 227597-62-8
NORMAN SUSDAT