Geometry & MOs

Info

ID:

688

PubChem CID:

3197

Reduced:

S2N12O12C51H64 (1)

Stoich.:

A2B12C12D51E64 (1)

Weight, g/mol:

1100.420808

ΔHf, kcal/mol:

-365.17

Dipole, Da:

12.71

IP(EA), eV:

 -8.13(-1.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide

Drug info:

PubChemData

Smile

CC1C(=O)N(C2CSC(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C

DOS

IR

Vibrations