Geometry & MOs

Info

ID:

229921

PubChem CID:

87569516

Reduced:

O7H34C36 (1)

Stoich.:

A7B34C36 (1)

Weight, g/mol:

349.204179

ΔHf, kcal/mol:

-140.41

Dipole, Da:

3.21

IP(EA), eV:

 -8.57(-1.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6Z,8R,9R,10R,13S,14S)-6-(hydroxymethylidene)-10,13-dimethyl-15,16-dimethylidene-3-oxo-2,7,8,9,11,12,14,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile

Drug info:

PubChemData

Smile

COC1=CC=CC=C1/C=C/C2=CC=CC=C2.COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O

DOS

IR

Vibrations