Geometry & MOs

Info

ID:

193598

PubChem CID:

78412048

Reduced:

S2N4O12C24H25 (1)

Stoich.:

A2B4C12D24E25 (1)

Weight, g/mol:

1218.626282

ΔHf, kcal/mol:

-361.65

Dipole, Da:

9.97

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.778647

Charge, e:

 0

Chem-info

IUPAC name:

2-[18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-12-(1-hydroxyethyl)-27-(3-hydroxytetradecanoylamino)-2,5,8,11,14,17,20,23,26-nonaoxo-21-(2-oxobutyl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid

Drug info:

PubChemData

Smile

COC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)[O-])NC(=O)CC3=CC=CS3.C1C2N(C1=O)C(C(=CCO)O2)C(=O)O

DOS

IR

Vibrations