Geometry & MOs

Info

ID:

219355

PubChem CID:

85147156

Reduced:

O3N5C21H22 (1)

Stoich.:

A3B5C21D22 (1)

Weight, g/mol:

393.160994

ΔHf, kcal/mol:

-10.71

Dipole, Da:

1.18

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.800752

Charge, e:

 0

Chem-info

IUPAC name:

(17-formyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) sulfamate

Drug info:

PubChemData

Smile

CCCC[N+]1=C2C(=NC(=N2)CC3=CC=C(C=C3)NC(=O)C)C(=O)N(C1=O)CC#C

DOS

IR

Vibrations