Geometry & MOs

Info

ID:

147466

PubChem CID:

53787122

Reduced:

NO3C21H21 (1)

Stoich.:

AB3C21D21 (1)

Weight, g/mol:

454.381081

ΔHf, kcal/mol:

-71.33

Dipole, Da:

3.74

IP(EA), eV:

 -9.52(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylprop-2-enoic acid

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=C(C=C1)C2C3=CC=CC=C3CCN2C(=O)C=C

DOS

IR

Vibrations