Geometry & MOs

Info

ID:

388911

PubChem CID:

134990575

Reduced:

IN2O5C19H19 (1)

Stoich.:

AB2C5D19E19 (1)

Weight, g/mol:

424.16131

ΔHf, kcal/mol:

-124.34

Dipole, Da:

4.35

IP(EA), eV:

 -8.36(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,5R,8S,9S,10S,13S,14S,16R,17S)-17-(2-bromoacetyl)-3-hydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one

Drug info:

PubChemData

Smile

CC(=O)N/C(=C/C1=CC(=C(C(=C1)I)OC2=CC=C(C=C2)OC)N)/C(=O)OC

DOS

IR

Vibrations