Geometry & MOs

Info

ID:

215128

PubChem CID:

85084199

Reduced:

O5C47H64 (1)

Stoich.:

A5B47C64 (1)

Weight, g/mol:

709.291884

ΔHf, kcal/mol:

-178.25

Dipole, Da:

2.87

IP(EA), eV:

 -8.62(0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[11-(2-amino-2-oxoethyl)-5,8,17-tris(1-hydroxyethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid

Drug info:

PubChemData

Smile

CC(C)CCCCCCCCCCCC(C(C(COCC1=CC=CC=C1)OCC2=CC=C(C=C2)OC)OCC3=CC=CC=C3)OCC4=CC=CC=C4

DOS

IR

Vibrations