Geometry & MOs

Info

ID:

242

PubChem CID:

2394

Reduced:

NO10C31H32 (2)

Stoich.:

AB10C31D32 (2)

Weight, g/mol:

1156.405242

ΔHf, kcal/mol:

-742.39

Dipole, Da:

9.21

IP(EA), eV:

 -9.01(-2.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-acetyl-7-[4-[[4-[[[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-3-hydroxy-2-methyloxan-4-yl]amino]methyl]phenyl]methylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

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)NCC6=CC=C(C=C6)CNC7CC(OC(C7O)C)OC8CC(CC9=C8C(=C1C(=C9O)C(=O)C2=C(C1=O)C(=CC=C2)OC)O)(C(=O)C)O)O

DOS

IR

Vibrations