Geometry & MOs

Info

ID:

7413

PubChem CID:

72480

Reduced:

O17C47H64 (1)

Stoich.:

A17B47C64 (1)

Weight, g/mol:

900.414351

ΔHf, kcal/mol:

-687.38

Dipole, Da:

3.52

IP(EA), eV:

 -9.31(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,3'R,4'R,5'R,6'R)-3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(8-hydroxydeca-2,4,6-trienoyloxymethyl)oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] 7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate

Drug info:

PubChemData

Smile

CCC(C)CCC=CC=C(C)C(CC=CC=CC(=O)O[C@H]1[C@@H]([C@H](O[C@]2([C@@H]1O)C3=C(CO2)C=C(C=C3O)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)C=CC=CC=CC(CC)O)O)O)O)O

DOS

IR

Vibrations