Geometry & MOs

Info

ID:

135326

PubChem CID:

51851793

Reduced:

BrN2O3C20H28 (1)

Stoich.:

AB2C3D20E28 (1)

Weight, g/mol:

398.237643

ΔHf, kcal/mol:

-107.67

Dipole, Da:

7.65

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.058898

Charge, e:

 0

Chem-info

IUPAC name:

(5R,8R,9S,10S,13S,14R,16E,17S)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol

Drug info:

PubChemData

Smile

COC1=C(C=C(C(=C1)C[NH2+]C23CC4CC(C2)CC(C4)C3)Br)OCC(=O)N

DOS

IR

Vibrations