Geometry & MOs

Info

ID:

215635

PubChem CID:

85085014

Reduced:

S2N12O17C46H60 (1)

Stoich.:

A2B12C17D46E60 (1)

Weight, g/mol:

1116.455947

ΔHf, kcal/mol:

-702.64

Dipole, Da:

13.97

IP(EA), eV:

 -9.42(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[11-(2-amino-2-oxoethyl)-14-[3-(carbamoylamino)propyl]-8-[(4-hydroxyphenyl)methyl]-20-(1H-imidazol-5-ylmethyl)-5-(1H-indol-3-ylmethyl)-23,26-dimethyl-3,6,9,12,15,18,21,24,27-nonaoxo-17-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetamide

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CC(C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC2=CN=CN2)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CS)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)N)O

DOS

IR

Vibrations