Geometry & MOs

Info

ID:

186689

PubChem CID:

77467829

Reduced:

SN3O5C43H63 (1)

Stoich.:

AB3C5D43E63 (1)

Weight, g/mol:

687.461122

ΔHf, kcal/mol:

-205.33

Dipole, Da:

9.51

IP(EA), eV:

 -9.25(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[3a-[[2-aminoethyl(2-carboxyethyl)carbamoyl]amino]-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)NC(=O)NCCN7CCS(=O)(=O)CC7

DOS

IR

Vibrations