Geometry & MOs

Info

ID:

8943

PubChem CID:

83893

Reduced:

O15C43H64 (1)

Stoich.:

A15B43C64 (1)

Weight, g/mol:

820.424521

ΔHf, kcal/mol:

-722.89

Dipole, Da:

10.34

IP(EA), eV:

 -9.47(-0.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(1R,2R,3S,4R)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H](C([C@H](O6)C(=O)O)O)O)O[C@@H]7CC([C@H]([C@@H]([C@H]7O)O)O)C(=O)O)C)(C)C(=O)O

DOS

IR

Vibrations