Geometry & MOs

Info

ID:

191296

PubChem CID:

78127077

Reduced:

NO4C40H57 (1)

Stoich.:

AB4C40D57 (1)

Weight, g/mol:

697.481858

ΔHf, kcal/mol:

-165.24

Dipole, Da:

8.53

IP(EA), eV:

 -9.15(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[5a,5b,8,8,11a-pentamethyl-3a-[[2-(2-oxopyrrolidin-1-yl)ethylcarbamoylamino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

Drug info:

PubChemData

Smile

CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC=C(C5(C)C)C6=CC=C(C=C6)C(=O)O)C)C)CNCCC(=O)O

DOS

IR

Vibrations