Geometry & MOs

Info

ID:

159061

PubChem CID:

57260101

Reduced:

N2O4C23H34 (1)

Stoich.:

A2B4C23D34 (1)

Weight, g/mol:

910.216773

ΔHf, kcal/mol:

-204.49

Dipole, Da:

2.87

IP(EA), eV:

 -9.94(-0.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-hydroxy-4-[[(3S)-3-hydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyl]-2,4,6-trioxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexyl]methylidene]-6-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H]2C[C@H](OC2=O)CC3=CN=CC=C3

DOS

IR

Vibrations