Geometry & MOs

Info

ID:

219167

PubChem CID:

85091170

Reduced:

F2N3O7C35H39 (1)

Stoich.:

A2B3C7D35E39 (1)

Weight, g/mol:

651.40948

ΔHf, kcal/mol:

-359.54

Dipole, Da:

8.53

IP(EA), eV:

 -9.04(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethyl]amino]acetic acid

Drug info:

PubChemData

Smile

CC(C)C(C(=O)N(CC(=O)NC(CC1=CC=CC=C1)C(C(C(=O)O)(F)F)O)C2CC3=CC=CC=C3C2)NC(=O)OCC4=CC=CC=C4

DOS

IR

Vibrations