Geometry & MOs

Info

ID:

319461

PubChem CID:

126656106

Reduced:

N4O8C35H54 (1)

Stoich.:

A4B8C35D54 (1)

Weight, g/mol:

812.426134

ΔHf, kcal/mol:

-310.05

Dipole, Da:

4.63

IP(EA), eV:

 -8.72(-0.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[2-[5-[(3Z)-3-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexa-2,4-dien-1-ylidene)-5-oxo-1,2,4-triazolidin-4-yl]indol-1-yl]ethoxy]ethyl]carbamate

Drug info:

PubChemData

Smile

C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=CC(=C2)[C@@H]1OC)OC(=O)N(C)CCNC)/C)C)OC(=O)N)\C)C)OC)OC

DOS

IR

Vibrations