ADONITOXOL (ADONITOXILOGENIN-RHA)

/static/temp/default.svg Search structure
Keyword(s): Natural Toxins
Molecule Category Free-form

Structure

InChI Key WREOBZCLAMYMIG-BBNLJEPRSA-N
Smiles O[C@@]12[C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](O[C@@H]3O[C@H]([C@H](O)[C@@H](O)[C@H]3O)C)CC4)CO)CC[C@@]1([C@H]([C@@H](O)C2)C1=CC(=O)OC1)C
InChI
InChI=1S/C29H44O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,14,16-20,22-26,30-31,33-36H,3-8,10-13H2,1-2H3/t14-,16+,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28+,29-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H44O10
Molecular Weight 552.29
AlogP 0.4
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 166.14
Heavy Atoms 39.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 139597717
CONTENTS