Geometry & MOs

Info

ID:

223848

PubChem CID:

85335654

Reduced:

Cl2N2O6C31H32 (1)

Stoich.:

A2B2C6D31E32 (1)

Weight, g/mol:

599.236661

ΔHf, kcal/mol:

-213.88

Dipole, Da:

9.32

IP(EA), eV:

 -8.11(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-O-(3-nitrooxyphenyl) butanedioate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CC2(CCCC2)C(=O)NC(CC3=CC=C(C=C3)NC(=O)C4=C(C=CC=C4Cl)Cl)C(=O)O)OC

DOS

IR

Vibrations