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

Structure

InChI Key NHMSEMKTDAYSGW-GBOMIYAHSA-N
Smiles CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C32H44O13/c1-14-22(40-15(2)33)11-21-26(43-18(5)36)28-31(10,23(41-16(3)34)12-24(42-17(4)35)32(28)13-39-32)29(45-20(7)38)27(44-19(6)37)25(14)30(21,8)9/h21-24,26-29H,11-13H2,1-10H3/t21-,22+,23+,24+,26-,27-,28+,29+,31-,32-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H44O13
Molecular Weight 636.28
AlogP 2.75
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 170.33
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 30244-35-0
NORMAN SUSDAT
PubChem 101606280
ChemSpider 4479140.0