Geometry & MOs

Info

ID:

233258

PubChem CID:

89449537

Reduced:

ON6H10C11 (1)

Stoich.:

AB6C10D11 (1)

Weight, g/mol:

440.329045

ΔHf, kcal/mol:

116.33

Dipole, Da:

11.83

IP(EA), eV:

 -9.17(-2.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,3aS,5aR,5bR,8R,11aS)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

Drug info:

PubChemData

Smile

C1=C2C(=C3C=NN=C3)C(=CNN2C(=C1)N)NC=O

DOS

IR

Vibrations