Geometry & MOs

Info

ID:

62931

PubChem CID:

26737682

Reduced:

N3O7H16C23 (1)

Stoich.:

A3B7C16D23 (1)

Weight, g/mol:

439.178358

ΔHf, kcal/mol:

-22.28

Dipole, Da:

5.11

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.342229

Charge, e:

 0

Chem-info

IUPAC name:

(15R,19R)-17-(4-ethoxyphenyl)-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

Drug info:

PubChemData

Smile

CC\1=NN(C(=O)/C1=C\C2=CC=C(O2)C3=C(C=C(C=C3)[N+](=O)[O-])OC)C4=CC=C(C=C4)C(=O)[O-]

DOS

IR

Vibrations