Geometry & MOs

Info

ID:

222144

PubChem CID:

85294691

Reduced:

N3O16C51H55 (1)

Stoich.:

A3B16C51D55 (1)

Weight, g/mol:

966.430789

ΔHf, kcal/mol:

-600.72

Dipole, Da:

5.46

IP(EA), eV:

 -8.92(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 13-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

Drug info:

PubChemData

Smile

CC(C(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)OC4C(C(C5C(O4)COC(O5)C6=CC=CC=C6)OC7C(C(C8C(O7)COC(O8)C9=CC=CC=C9)OC(=O)C)NC(=O)C)NC(=O)C

DOS

IR

Vibrations