Geometry & MOs

Info

ID:

11861

PubChem CID:

122076

Reduced:

O2N4C33H44 (1)

Stoich.:

A2B4C33D44 (1)

Weight, g/mol:

528.346427

ΔHf, kcal/mol:

-35.26

Dipole, Da:

8.95

IP(EA), eV:

 -8.37(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(8S,10S,13S,14S,17S)-17-[2-[4-[3-(ethylamino)pyridin-2-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

Drug info:

PubChemData

Smile

CCNC1=C(N=CC=C1)N2CCN(CC2)CC(=O)[C@H]3C(C[C@@H]4[C@@]3(CC=C5[C@H]4CCC6=CC(=O)C=C[C@@]65C)C)C

DOS

IR

Vibrations