Geometry & MOs

Info

ID:

215265

PubChem CID:

85084453

Reduced:

O17C38H56 (1)

Stoich.:

A17B38C56 (1)

Weight, g/mol:

785.323185

ΔHf, kcal/mol:

-832.71

Dipole, Da:

7.18

IP(EA), eV:

 -9.98(0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl 8-(2-amino-2-oxoethyl)-2,5,14-tris(1-hydroxyethyl)-11-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadecane-17-carboxylate

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4OC(=O)C)C)CO)O)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations