Geometry & MOs

Info

ID:

338231

PubChem CID:

127258923

Reduced:

ClO10C21H21 (1)

Stoich.:

AB10C21D21 (1)

Weight, g/mol:

838.289544

ΔHf, kcal/mol:

-361.46

Dipole, Da:

2.37

IP(EA), eV:

 -8.34(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2OC4[C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O.[Cl-]

DOS

IR

Vibrations