Geometry & MOs

Info

ID:

45283

PubChem CID:

10510550

Reduced:

O26C59H96 (1)

Stoich.:

A26B59C96 (1)

Weight, g/mol:

1234.540733

ΔHf, kcal/mol:

-1264.36

Dipole, Da:

6.58

IP(EA), eV:

 -9.66(0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9,10-diacetyloxy-8a-(acetyloxymethyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-diacetyloxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

Drug info:

PubChemData

Smile

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](CO[C@H]([C@@H]2O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)O[C@@H]4[C@H]([C@H]([C@H](O[C@H]4OC(=O)[C@]56CCC(C[C@@H]5C7=CC[C@H]8[C@]([C@@]7(C[C@H]6O)C)(CCC9[C@@]8(C[C@@H]([C@@H]([C@@]9(C)CO)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)C)C)(C)C)C)O)O)C)O)O)O)O

DOS

IR

Vibrations