Geometry & MOs

Info

ID:

497

PubChem CID:

2870

Reduced:

N5O17C57H65 (1)

Stoich.:

A5B17C57D65 (1)

Weight, g/mol:

1091.437546

ΔHf, kcal/mol:

-636.83

Dipole, Da:

9.83

IP(EA), eV:

 -8.65(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[6-hydroxy-5-[[3-[[4-[2-[[7-[3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]amino]-2-oxoethyl]-3-methyl-1H-pyrrole-2-carbonyl]amino]-8-methyl-2-oxo-3,4-dihydrochromen-7-yl]oxy]-2-methoxy-3,3-dimethylcyclohexyl] 5-methyl-1H-pyrrole-2-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(N1)C(=O)OC2C(C(CC(C2OC)(C)C)OC3=C(C4=C(CC(C(=O)O4)NC(=O)C5=C(C(=CN5)CC(=O)NC6=CC7=C(C(=C(C=C7)OC8C(C(C(C(O8)(C)C)OC)OC(=O)C9=CC=C(N9)C)O)C)OC6=O)C)C=C3)C)O

DOS

IR

Vibrations