Geometry & MOs

Info

ID:

159607

PubChem CID:

57288524

Reduced:

N3O7H29C31 (1)

Stoich.:

A3B7C29D31 (1)

Weight, g/mol:

486.274565

ΔHf, kcal/mol:

-106.28

Dipole, Da:

8.07

IP(EA), eV:

 -8.93(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-[2-(trifluoromethyl)phenyl]ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

Drug info:

PubChemData

Smile

CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)C[C@@H](C(=O)O)N=C(C)CC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations