Geometry & MOs

Info

ID:

433316

PubChem CID:

135173453

Reduced:

O6N9C47H71 (1)

Stoich.:

A6B9C47D71 (1)

Weight, g/mol:

917.501089

ΔHf, kcal/mol:

-174.69

Dipole, Da:

4.4

IP(EA), eV:

 -8.62(-0.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-N-[(1S,6S,7S,11S,14S,23S,26S)-23-[[(2R)-2-amino-2-(methylamino)acetyl]amino]-13,17,20,24-tetraoxo-9,28-bis(2-phenylethyl)-2,5,16,21-tetraoxa-9,12,25,28-tetrazapentacyclo[23.5.1.16,12.07,11.026,30]dotriacontan-14-yl]-2-(methylamino)propanamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@H]1CCCC[C@@H](C(=O)N2CCC3[C@H]2CN(CC3OCCOC4CN(C[C@@H]5[C@H]4CCN5C1=O)CCC6=CC=CC=C6)CCC7=CC=CC=C7)NC(=O)[C@H](N)NC)NC

DOS

IR

Vibrations