Geometry & MOs

Info

ID:

7414

PubChem CID:

72481

Reduced:

N7O16C52H81 (1)

Stoich.:

A7B16C52D81 (1)

Weight, g/mol:

1059.57398

ΔHf, kcal/mol:

-709.07

Dipole, Da:

10.98

IP(EA), eV:

 -9.03(-1.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadeca-9,12-dienamide

Drug info:

PubChemData

Smile

CCCCCC=CCC=CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H]([C@H](CN2C(=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](C)O)C)O)O)O

DOS

IR

Vibrations