NORBUPRENORPHINE, 6-GLUCURONIDE

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

Structure

InChI Key OOLGGESLZHGXGC-UHFFFAOYSA-N
Smiles COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(OC5OC(C(O)C(O)C5O)C(O)=O)c5OC2C3(CCN1)c45
InChI
InChI=1S/C31H43NO10/c1-27(2,3)28(4,38)16-13-29-8-9-31(16,39-5)26-30(29)10-11-32-17(29)12-14-6-7-15(22(42-26)18(14)30)40-25-21(35)19(33)20(34)23(41-25)24(36)37/h6-7,16-17,19-21,23,25-26,32-35,38H,8-13H2,1-5H3,(H,36,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H43N1O10
Molecular Weight 589.29
AlogP 0.86
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 167.17
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 469887-29-4
NORMAN SUSDAT
PubChem 75055807
ChemSpider 35517741.0
CONTENTS