Geometry & MOs

Info

ID:

48776

PubChem CID:

11528319

Reduced:

O17N29C83H161 (1)

Stoich.:

A17B29C83D161 (1)

Weight, g/mol:

1857.093523

ΔHf, kcal/mol:

-765.8

Dipole, Da:

13.88

IP(EA), eV:

 -7.8(-0.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]methyl]propyl]amino]-5-oxo-2-[4,7,10-tris[1-carboxy-4-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]methyl]propyl]amino]-4-oxobutyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COCCOCCOCCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN

DOS

IR

Vibrations