Geometry & MOs

Info

ID:

398163

PubChem CID:

135032069

Reduced:

O2S3N4H40C55 (1)

Stoich.:

A2B3C4D40E55 (1)

Weight, g/mol:

655.348458

ΔHf, kcal/mol:

294.03

Dipole, Da:

3.35

IP(EA), eV:

 -8.07(-1.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3R,9S,10S,13R,14S,17R)-17-[(E,2R)-8-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)oct-5-en-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CSC(=S)SCCC(=O)OC2=CC=C(C=C2)C3=C4C=CC(=N4)C(=C5C=CC(=C(C6=CC=C(N6)C(=C7C=CC3=N7)C8=CC=CC=C8)C9=CC=CC=C9)N5)C1=CC=CC=C1

DOS

IR

Vibrations