NIGULDIPINE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Z81N45O25Z
EPA CompTox DTXSID60274008

Structure

InChI Key SVJMLYUFVDMUHP-XIFFEERXSA-N
Smiles COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1
InChI
InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3/t33-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H39N3O6
Molecular Weight 609.28
AlogP 6.02
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 111.01
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 113165-32-5
NORMAN SUSDAT
FDA SRS Z81N45O25Z
PubChem 60602
CONTENTS