SENNOSIDE B

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F887D1637W

Structure

InChI Key IPQVTOJGNYVQEO-AIFLABODSA-N
Smiles OC[C@H]1O[C@@H](Oc2cccc3[C@@H]([C@H]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c7c(O)cc(cc47)C(=O)O)c8cc(cc(O)c8C(=O)c23)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O
InChI
InChI=1/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H38O20
Molecular Weight 862.2
AlogP -1.1
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 9.0
Polar Surface Area 347.96
Heavy Atoms 62.0

Cross References

Resources Reference
CAS NUMBER 128-57-4
NORMAN SUSDAT
FDA SRS F887D1637W
CONTENTS