Geometry & MOs

Info

ID:

215490

PubChem CID:

85084811

Reduced:

N7O11C51H69 (1)

Stoich.:

A7B11C51D69 (1)

Weight, g/mol:

956.44324

ΔHf, kcal/mol:

-476.25

Dipole, Da:

6.55

IP(EA), eV:

 -8.68(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl N-[4-[6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-15-(phenylmethoxymethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]butyl]carbamate

Drug info:

PubChemData

Smile

CCCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCC)C(=O)NC(CCCOC3=CC=CC=C3)CC(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)OC(C)(C)C

DOS

IR

Vibrations