Geometry & MOs

Info

ID:

11860

PubChem CID:

122075

Reduced:

N4O6C37H48 (1)

Stoich.:

A4B6C37D48 (1)

Weight, g/mol:

644.357385

ΔHf, kcal/mol:

-203.21

Dipole, Da:

11.67

IP(EA), eV:

 -8.89(-1.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

but-2-enedioic acid;(8S,10S,13S,14S,16R,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]3[C@@H](C[C@@H]4[C@@]3(CC=C5[C@H]4CCC6=CC(=O)C=C[C@@]65C)C)C.C(=CC(=O)O)C(=O)O

DOS

IR

Vibrations