PNU-159682

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CQ5A9ZNT7C

Structure

InChI Key WZFKYQVEFUDASY-BXGVMUGRSA-N
Smiles C[C@H]1[C@@H]2[C@H](C[C@@H](O1)O[C@H]1C[C@@](Cc3c1c(c1c(C(=O)c4cccc(c4C1=O)OC)c3O)O)(C(=O)CO)O)N1CC(OC)OCC1O2
InChI
InChI=1S/C32H35NO13/c1-13-31-16(33-10-22(42-3)43-12-20(33)46-31)7-21(44-13)45-18-9-32(40,19(35)11-34)8-15-24(18)30(39)26-25(28(15)37)27(36)14-5-4-6-17(41-2)23(14)29(26)38/h4-6,13,16,18,20-22,31,34,37,39-40H,7-12H2,1-3H3/t13-,16-,18-,20?,21-,22?,31+,32-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Weight 641.21
AlogP 0.71
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 190.75
Heavy Atoms 46.0

Cross References

Resources Reference
NORMAN SUSDAT
FDA SRS CQ5A9ZNT7C
PubChem 154700070
CONTENTS