Geometry & MOs

Info

ID:

231020

PubChem CID:

87572472

Reduced:

SF3O6N9C50H54 (1)

Stoich.:

AB3C6D9E50F54 (1)

Weight, g/mol:

396.254356

ΔHf, kcal/mol:

-311.38

Dipole, Da:

4.38

IP(EA), eV:

 -8.65(-1.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3E,8R,9S,10R,13S,14S,17S)-3-(2-aminoethoxyimino)-4,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol;hydrochloride

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(N4C5=CC=C(C=C5)SC(F)(F)F)C6=CC=C(C=C6)C7=CN=C(N7)[C@@H]8CCCN8C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)O

DOS

IR

Vibrations