Geometry & MOs

Info

ID:

214516

PubChem CID:

85083144

Reduced:

N3O13C21H42 (1)

Stoich.:

A3B13C21D42 (1)

Weight, g/mol:

544.254892

ΔHf, kcal/mol:

-569.74

Dipole, Da:

7.4

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.755360

Charge, e:

 0

Chem-info

IUPAC name:

[[4-[17-methoxy-13-methyl-3-oxo-17-(trifluoromethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino] N-ethylcarbamate

Drug info:

PubChemData

Smile

C[N+](C)(C)C1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)N)O)N)O

DOS

IR

Vibrations