Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID40939305

Structure

InChI Key CYJWWQALTIKOAG-UHFFFAOYSA-N
Smiles C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC
InChI
InChI=1S/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H48O7
Molecular Weight 532.34
AlogP 4.33
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 124.29
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 38.0

Cross References

Resources Reference
CAS NUMBER 1802-12-6
NORMAN SUSDAT
PubChem 21594228
ChemSpider 239457.0