Geometry & MOs

Info

ID:

12012

PubChem CID:

125939

Reduced:

N4O8C45H70 (1)

Stoich.:

A4B8C45D70 (1)

Weight, g/mol:

794.519365

ΔHf, kcal/mol:

-136.97

Dipole, Da:

9.72

IP(EA), eV:

 -9.26(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 12-(2,4,6-trinitroanilino)dodecanoate

Drug info:

PubChemData

Smile

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCCCCCCCCCNC5=C(C=C(C=C5[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C)C

DOS

IR

Vibrations