Geometry & MOs

Info

ID:

47576

PubChem CID:

10534487

Reduced:

NO35C56H81 (1)

Stoich.:

AB35C56D81 (1)

Weight, g/mol:

1328.501222

ΔHf, kcal/mol:

-1512.97

Dipole, Da:

5.02

IP(EA), eV:

 -9.1(-0.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-4-[(2S,3R,4R,5S,6S)-3,4-dibenzoyloxy-5-[(2R,3S,4R,5R,6R)-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)NC[C@@H]3[C@@H]4[C@@H]([C@H]([C@H](O3)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@@H]([C@@H]([C@H]9O)O)O[C@@H]1[C@H](O[C@H](O4)[C@@H]([C@H]1O)O)CO)CO)CO)CO)CO)CO)O)O

DOS

IR

Vibrations