Geometry & MOs

Info

ID:

161464

PubChem CID:

57391741

Reduced:

N2O11C39H60 (1)

Stoich.:

A2B11C39D60 (1)

Weight, g/mol:

1153.58819

ΔHf, kcal/mol:

-468.7

Dipole, Da:

8.88

IP(EA), eV:

 -9.25(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-heptoxynaphthalene-2-carboxamide;4-methylbenzenesulfonic acid

Drug info:

PubChemData

Smile

CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)CC2=CN=CC=C2)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)CC#C)O)(C)OC)C)C)O)(C)O

DOS

IR

Vibrations