Geometry & MOs

Info

ID:

47592

PubChem CID:

10534505

Reduced:

O27C69H104 (1)

Stoich.:

A27B69C104 (1)

Weight, g/mol:

1365.438178

ΔHf, kcal/mol:

-1185.48

Dipole, Da:

5.07

IP(EA), eV:

 -9.43(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3R,4R)-3-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate

Drug info:

PubChemData

Smile

C/C=C(\C)/C(=O)O[C@@H](C)[C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(C=C[C@@]4([C@@]3(CC[C@@H](C4)O[C@H]5C[C@@H]([C@@H]([C@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)O)OC)OC)OC)C)O)O)OC(=O)/C=C/C1=CC=CC=C1)C)O)O

DOS

IR

Vibrations