Geometry & MOs

Info

ID:

127589

PubChem CID:

51007621

Reduced:

Cl2N3O3C35H39 (1)

Stoich.:

A2B3C3D35E39 (1)

Weight, g/mol:

612.336336

ΔHf, kcal/mol:

-58.18

Dipole, Da:

2.95

IP(EA), eV:

 -8.88(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-acetamido-N-benzyl-N-[4-[(11S,17S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butyl]benzamide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)CN(C2CC2)C(=O)C3=C(C[C@@H]4CNC[C@@H]3N4)C5=CC=C(C=C5)OCCOC6=C(C=C(C=C6Cl)C)Cl)C

DOS

IR

Vibrations