Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID401122899

Structure

InChI Key QZRLLIOCIZLBGL-JCLAYPRMSA-N
Smiles CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)O)OC)C
InChI
InChI=1S/C25H39NO6/c1-6-26-11-22(2)8-7-16(29-4)24-14-9-13-15(28-3)10-23(17(14)18(13)30-5)25(21(24)26,32-12-31-23)20(27)19(22)24/h13-21,27H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18?,19-,20+,21?,22+,23-,24?,25?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H39NO6
Molecular Weight 449.28
AlogP 1.66
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 69.62
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 509-28-4
NORMAN SUSDAT
PubChem 165341304
ChemSpider 2340785.0