Geometry & MOs

Info

ID:

191295

PubChem CID:

78127074

Reduced:

NO4C47H63 (1)

Stoich.:

AB4C47D63 (1)

Weight, g/mol:

615.428759

ΔHf, kcal/mol:

-64.48

Dipole, Da:

5.73

IP(EA), eV:

 -8.58(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[3a-[(2-carboxyethylamino)methyl]-5a,5b,8,8,11a-pentamethyl-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)CNCCC7=CC=C(C=C7)C(=O)OC

DOS

IR

Vibrations