19-ETHYL-19-HYDROXY-10-NITRO-17-OXA-3,13-DIAZAPENTACYCLO[11.8.0.0²,¹¹.0?,?.0¹?,²?]HENICOSA-1(21),2(11),3,5,7,9,15(20)-HEPTAENE-14,18-DIONE

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

Structure

InChI Key GXSOIDVPIMWEQT-FQEVSTJZSA-N
Smiles CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2[N+](=O)[O-]
InChI
InChI=1S/C20H15N3O6/c1-2-20(26)13-7-15-16-11(8-22(15)18(24)12(13)9-29-19(20)25)17(23(27)28)10-5-3-4-6-14(10)21-16/h3-7,26H,2,8-9H2,1H3/t20-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H15N3O6
Molecular Weight 393.1
AlogP 1.99
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 124.56
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 91421-42-0
NORMAN SUSDAT
PubChem 11954380
CONTENTS