ß-D-GLUCOPYRANOSIDE, 1A,1B,2,5A,6,6A-HEXAHYDRO-6-HYDROXY-1A-(HYDROXYMETHYL)OXIRENO[4,5]CYCLOPENTA[1,2-C]PYRAN-2-YL, 6-(3-PHENYL-2-PROPENOATE), [1AS-[1AA,1Bß,2ß(E),5Aß,6ß,6AA]]-

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

Structure

InChI Key XZGPUOQGERGURE-LUVHZPKESA-N
Smiles OC[C@]12O[C@H]1[C@@H](O)[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](COC(=O)C=Cc5ccccc5)[C@@H](O)[C@H](O)[C@H]4O)[C@H]23
InChI
InChI=1S/C24H28O11/c25-11-24-16-13(17(27)21(24)35-24)8-9-31-22(16)34-23-20(30)19(29)18(28)14(33-23)10-32-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-30H,10-11H2/b7-6+/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H28O11
Molecular Weight 492.16
AlogP -1.33
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 167.67
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 27409-30-9
NORMAN SUSDAT
CONTENTS