17-NORCURAN-16-PROPANOIC ACID, 19,20-DIDEHYDRO-.BETA.,18-EPOXY-10,11-DIHYDRO-12-NITRO-10,11-DIOXO-, (.BETA.S,16.BETA.)-

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BAO9DAZ037
EPA CompTox DTXSID00889352

Structure

InChI Key IVEMPCACOMNRGI-UHFFFAOYSA-N
Smiles OC(=O)CC1OCC=C2CN3CCC45C3CC2C1C4NC1=C(C(=O)C(=O)C=C51)[N+]([O-])=O
InChI
InChI=1S/C21H21N3O7/c25-12-6-11-17(18(19(12)28)24(29)30)22-20-16-10-5-14-21(11,20)2-3-23(14)8-9(10)1-4-31-13(16)7-15(26)27/h1,6,10,13-14,16,20,22H,2-5,7-8H2,(H,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21N3O7
Molecular Weight 427.14
AlogP 0.04
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 139.08
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 561-20-6
NORMAN SUSDAT
FDA SRS BAO9DAZ037
PubChem 221125
ChemSpider 191828.0
CONTENTS