Geometry & MOs

Info

ID:

127821

PubChem CID:

51017651

Reduced:

Si2O5C18H38 (8)

Stoich.:

A2B5C18D38 (8)

Weight, g/mol:

671.341795

ΔHf, kcal/mol:

-2777.31

Dipole, Da:

6.28

IP(EA), eV:

 -8.64(0.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1'S,3aS,4R,4'S,5R,6S,7R,7aR)-6-[(2S,3S,4S,5S,6S)-3-azido-4-phenylmethoxy-5-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4,5,7-triol

Drug info:

PubChemData

Smile

CC(C)(C)[Si](C)(C)OC[C@H]1[C@H]2[C@H]([C@H]([C@@H](O1)O[C@H]3[C@@H](O[C@H]([C@H]([C@@H]3O)O[Si](C)(C)C(C)(C)C)O[C@H]4[C@@H](O[C@H]([C@H]([C@@H]4O)O[Si](C)(C)C(C)(C)C)O[C@H]5[C@@H](O[C@H]([C@H]([C@@H]5O)O[Si](C)(C)C(C)(C)C)O[C@H]6[C@@H](O[C@H]([C@H]([C@@H]6O)O[Si](C)(C)C(C)(C)C)O[C@H]7[C@@H](O[C@H]([C@H]([C@@H]7O)O[Si](C)(C)C(C)(C)C)O[C@H]8[C@@H](O[C@H]([C@H]([C@@H]8O)O[Si](C)(C)C(C)(C)C)O[C@H]9[C@@H](O[C@@H](O2)[C@H]([C@@H]9O)O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O

DOS

IR

Vibrations