Geometry & MOs

Info

ID:

228694

PubChem CID:

87565557

Reduced:

Cl2O4N6C21H22 (1)

Stoich.:

A2B4C6D21E22 (1)

Weight, g/mol:

804.10315

ΔHf, kcal/mol:

-74.04

Dipole, Da:

4.6

IP(EA), eV:

 -9.01(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(8R,9S,10R,13S,14S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-17-(1,3,3-tribromoprop-2-enyl)-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

Drug info:

PubChemData

Smile

CNC(=O)[C@@]12C[C@@H]1[C@@H]([C@@H]([C@@H]2O)O)N3C=NC4=C(N=C(N=C43)Cl)NCC5=C(C=CC(=C5)Cl)OC

DOS

IR

Vibrations