Geometry & MOs

Info

ID:

420

PubChem CID:

2742

Reduced:

O25C57H82 (1)

Stoich.:

A25B57C82 (1)

Weight, g/mol:

1166.514518

ΔHf, kcal/mol:

-1156.86

Dipole, Da:

4.55

IP(EA), eV:

 -8.63(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[6-[[6-[5-[5-(5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-3-methyloxan-2-yl]-4-hydroxy-3-methyloxan-2-yl]oxy-7-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-2-methyloxan-3-yl] acetate

Drug info:

PubChemData

Smile

CC1C(C(COC1C2COC(C(C2O)C)OC3C(CC4=C(C3=O)C(=C5C(=C4)C=C(C(=C5O)C)OC6CC(C(C(O6)C)OC(=O)C)OC7CC(C(C(O7)C)OC)O)O)C(C(=O)C(C(C)O)O)OC)OC8CC(C(C(O8)C)OC(=O)C)(C)O)O

DOS

IR

Vibrations