FURO[3',4':6,7]NAPHTHO[2,3-D]-1,3-DIOXOL-6(5AH)-ONE, 5,8,8A,9-TETRAHYDRO-9-[[4,6-O-(PHENYLMETHYLENE)-ß-D-GLUCOPYRANOSYL]OXY]-5-(3,4,5-TRIMETHOXYPHENYL)-, [5R-(5A,5Aß,8AA,9A)]-

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

Structure

InChI Key SBPPWJIDARICBS-QKFAOQDPSA-N
Smiles COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](OC4OC5COC(OC5C(O)C4O)c6ccccc6)c7cc8OCOc8cc27
InChI
InChI=1S/C35H36O13/c1-39-23-9-17(10-24(40-2)31(23)41-3)26-18-11-21-22(45-15-44-21)12-19(18)30(20-13-42-33(38)27(20)26)47-35-29(37)28(36)32-25(46-35)14-43-34(48-32)16-7-5-4-6-8-16/h4-12,20,25-30,32,34-37H,13-15H2,1-3H3/t20-,25?,26+,27-,28?,29?,30-,32?,34?,35?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H36O13
Molecular Weight 664.22
AlogP 2.99
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 149.83
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 3268-19-7
NORMAN SUSDAT
CONTENTS