Geometry & MOs

Info

ID:

215486

PubChem CID:

85084807

Reduced:

O10C24H27 (2)

Stoich.:

A10B24C27 (2)

Weight, g/mol:

952.288224

ΔHf, kcal/mol:

-703.81

Dipole, Da:

5.32

IP(EA), eV:

 -9.01(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[6-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4-dihydroxy-5'-methyl-3,8-dioxospiro[5,5a,6,7,8a,8b-hexahydro-4H-thieno[3,2-g][1]benzofuran-2,2'-oxane]-4'-yl] 4-hydroxybenzoate

Drug info:

PubChemData

Smile

COC1C(C(C2C(O1)COC(O2)C3=CC=CC=C3)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)OC6C(C7C(COC(O7)C8=CC=CC=C8)OC6OC)O)OC)OC)OC)OC)OC)OC

DOS

IR

Vibrations