Geometry & MOs

Info

ID:

219105

PubChem CID:

85090530

Reduced:

F3O5N6C25H35 (1)

Stoich.:

A3B5C6D25E35 (1)

Weight, g/mol:

556.228345

ΔHf, kcal/mol:

-281.3

Dipole, Da:

3.72

IP(EA), eV:

 -8.56(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

17-hydroxy-11-(3-methoxyphenyl)-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

Drug info:

PubChemData

Smile

CC1CNCCN1C2=NC=CN=C2OCCOC3=C(N=CC=C3)OCCC4CCCN4C.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations