Geometry & MOs

Info

ID:

47531

PubChem CID:

10533898

Reduced:

N6O8C57H58 (1)

Stoich.:

A6B8C57D58 (1)

Weight, g/mol:

956.328677

ΔHf, kcal/mol:

-136.18

Dipole, Da:

10.45

IP(EA), eV:

 -9.24(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3S,4S,5R,6R)-3-[[(2S,4aR,6R,7R,8S,8aS)-7,8-diacetyloxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate

Drug info:

PubChemData

Smile

CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)/C=C/C(=O)N5CCC6=C5C=CC(=C6)[N+](=O)[O-])NC(=O)OCC7=CC=CC=C7

DOS

IR

Vibrations