Geometry & MOs

Info

ID:

16705

PubChem CID:

475375

Reduced:

O43C94H148 (1)

Stoich.:

A43B94C148 (1)

Weight, g/mol:

1965.942788

ΔHf, kcal/mol:

-1944.91

Dipole, Da:

13.39

IP(EA), eV:

 -8.97(-2.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3-[(6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-4-[(6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Drug info:

PubChemData

Smile

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C34CCC(CC3C5=CCC6[C@]7(CC[C@@H](C(C7CC[C@]6([C@@]5(C[C@H]4O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)C)(C)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)OC(=O)C(=CCC[C@@](C)(C=C)O)C)OC(=O)C(=CCC[C@@](C)(C=C)O)CO)O

DOS

IR

Vibrations