Geometry & MOs

Info

ID:

443610

PubChem CID:

135259478

Reduced:

SN7O16C58H77 (1)

Stoich.:

AB7C16D58E77 (1)

Weight, g/mol:

648.225385

ΔHf, kcal/mol:

-618.82

Dipole, Da:

9.54

IP(EA), eV:

 -8.46(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[1-[2-[[5-(cyanomethyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

Drug info:

PubChemData

Smile

CCOCCC(C)(C)OCCC(=O)NC(C(C)C)C(=O)NCC(=O)NC1=CC=C(C=C1)COC(=O)N2CC3CC(=CN3C(=O)C4=CC(=C(C=C42)OCCCCCOC5=C(C=C6C(=C5)NC([C@@H]7CC(=CN7C6=O)C)S(=O)(=O)O)OC)OC)C

DOS

IR

Vibrations