Geometry & MOs

Info

ID:

191050

PubChem CID:

78099723

Reduced:

Cl2O3N4H22C28 (1)

Stoich.:

A2B3C4D22E28 (1)

Weight, g/mol:

480.360345

ΔHf, kcal/mol:

-22.51

Dipole, Da:

4.91

IP(EA), eV:

 -8.99(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-ethynyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

Drug info:

PubChemData

Smile

CC(C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)OC3=NC4=C(C=C3)N(C(=O)N4)CC5=CC(=C(C=C5)Cl)Cl

DOS

IR

Vibrations