Geometry & MOs

Info

ID:

215586

PubChem CID:

85084947

Reduced:

O33C39H68 (1)

Stoich.:

A33B39C68 (1)

Weight, g/mol:

1064.538991

ΔHf, kcal/mol:

-1485.43

Dipole, Da:

3.57

IP(EA), eV:

 -10.44(-0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[12-(2-amino-1-hydroxy-2-oxoethyl)-27-hydroxy-3,22-bis(hydroxymethyl)-15-(3-hydroxypentadecyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,17,18,21,24-octaoxo-1,4,7,10,13,14,20,23-octazabicyclo[23.3.0]octacosan-9-yl]-2-hydroxyacetamide

Drug info:

PubChemData

Smile

C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)O)O)O)O)O)O)OCC(COC4C(OC(C(C4O)O)OCC5C(C(C(C(O5)O)O)O)O)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O

DOS

IR

Vibrations