Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID20894024

Structure

InChI Key LBBHTACWNVOYKN-SNQWNFAUSA-N
Smiles CC1=C[C@H]2[C@@]3(CC[C@@H](C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)O)C)(C)C)OC(=O)C)C
InChI
InChI=1S/C27H38O6/c1-14-13-18-24(6)11-10-19(33-16(3)28)23(4,5)17(24)9-12-25(18,7)27(22(31)32)21(30)15(2)20(29)26(14,27)8/h13,17-19,29H,9-12H2,1-8H3,(H,31,32)/t17-,18+,19+,24-,25+,26+,27-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H38O6
Molecular Weight 458.27
AlogP 5.23
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 100.9
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 33.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 44282265
ChemSpider 8157850.0