Geometry & MOs

Info

ID:

16238

PubChem CID:

462493

Reduced:

N4O8C25H41 (2)

Stoich.:

A4B8C25D41 (2)

Weight, g/mol:

1050.584879

ΔHf, kcal/mol:

-754.01

Dipole, Da:

12.5

IP(EA), eV:

 -9.37(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-3-[(1S)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1S)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

Drug info:

PubChemData

Smile

CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@H](CCN)O)O)O)O

DOS

IR

Vibrations