Geometry & MOs

Info

ID:

2061

PubChem CID:

5692

Reduced:

NO10C31H33 (2)

Stoich.:

AB10C31D33 (2)

Weight, g/mol:

1158.420893

ΔHf, kcal/mol:

-722.66

Dipole, Da:

13.79

IP(EA), eV:

 -6.58(-2.38)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]-[[4-[[[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]azaniumyl]methyl]phenyl]methyl]azanium

Drug info:

PubChemData

Smile

CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)O)[NH2+]CC6=CC=C(C=C6)C[NH2+]C7C(OC(CC7O)OC8CC(CC9=C8C(=C1C(=C9O)C(=O)C2=C(C1=O)C(=CC=C2)OC)O)(C(=O)C)O)C

DOS

IR

Vibrations