Geometry & MOs

Info

ID:

16828

PubChem CID:

477098

Reduced:

N7O18C57H67 (1)

Stoich.:

A7B18C57D67 (1)

Weight, g/mol:

1137.454258

ΔHf, kcal/mol:

-680.92

Dipole, Da:

8.64

IP(EA), eV:

 -8.57(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(3S,6S,9S,11R,15S,20R,21R,24S,25R,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25,26-pentahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]benzamide

Drug info:

PubChemData

Smile

CCCOC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)NC4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC=C(C=C7)O)O)O)[C@@H](C)O)O)O)O)O

DOS

IR

Vibrations