Geometry & MOs

Info

ID:

12044

PubChem CID:

127768

Reduced:

N4O13C49H60 (1)

Stoich.:

A4B13C49D60 (1)

Weight, g/mol:

912.415688

ΔHf, kcal/mol:

-436.97

Dipole, Da:

5.55

IP(EA), eV:

 -8.71(-1.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[5-[9-[4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-2-[2-methyl-3-(3-methyloxiran-2-yl)oxiran-2-yl]-4,7-dioxo-12H-naphtho[3,2-h]chromen-12-yl]-1-methylpyrrole-2-carbonyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CC1C(C(CC(O1)C2=C3C(=C(C=C2C4CC(C(C(O4)C)O)(C)N(C)C)O)C(C5=C(C3=O)C=CC6=C5OC(=CC6=O)C7(C(O7)C8C(O8)C)C)C9=CC=C(N9C)C(=O)NCCC(=O)O)N(C)C)O

DOS

IR

Vibrations