1-(HEXOPYRANOSYLOXY)-9,10,14-TRIMETHYL-11-OXO-20,24-EPOXY-4,9-CYCLO-9,10-SECOCHOLEST-5-EN-25-YL HEXOPYRANOSIDE (GRATIOSIDE)

/static/temp/default.svg Search structure
Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID50911551

Structure

InChI Key MEOQGLVBDBQZTF-LPXUVMGASA-N
Smiles C[C@]1(CC[C@H](O1)C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]3CC[C@@]4([C@@]3(CC(=O)[C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C
InChI
InChI=1S/C42H68O14/c1-37(2)20-9-11-25-39(5)15-13-24(41(7)16-14-28(55-41)38(3,4)56-36-34(51)32(49)30(47)23(19-44)53-36)40(39,6)17-26(45)42(25,8)21(20)10-12-27(37)54-35-33(50)31(48)29(46)22(18-43)52-35/h9,21-25,27-36,43-44,46-51H,10-19H2,1-8H3/t21-,22-,23-,24+,25+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,39+,40-,41+,42+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H68O14
Molecular Weight 796.46
AlogP 1.49
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 8.0
Polar Surface Area 225.06
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 11024-39-8
NORMAN SUSDAT
PubChem 160951
ChemSpider 141403.0
CONTENTS