Geometry & MOs

Info

ID:

15126

PubChem CID:

430149

Reduced:

O12C26H39 (2)

Stoich.:

A12B26C39 (2)

Weight, g/mol:

1086.488303

ΔHf, kcal/mol:

-1080.85

Dipole, Da:

3.28

IP(EA), eV:

 -8.5(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-3-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-[5-hydroxy-4-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-methyl-5,6,7,10a-tetrahydro-2H-anthracen-1-one

Drug info:

PubChemData

Smile

CC1C(C(CC(O1)OC2CC(OC(C2O)C)OC3=CC4=CC5CC(C(C(=C5C(=C4C(=O)C3C)O)O)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)OC)O)C(C(=O)C(C(C)O)O)OC)O)O

DOS

IR

Vibrations