Geometry & MOs

Info

ID:

307353

PubChem CID:

125299670

Reduced:

N3O5C25H25 (1)

Stoich.:

A3B5C25D25 (1)

Weight, g/mol:

762.470684

ΔHf, kcal/mol:

-111.69

Dipole, Da:

4.73

IP(EA), eV:

 -9.19(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(1S,2R,3aS,9aS)-2-[2-[[(1S,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]oxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

Drug info:

PubChemData

Smile

COCCN1CC(=O)N2[C@@H](C1=O)CC3=C4C=CC=CC4=N[C@H]3[C@@H]2C5=CC=C(C=C5)C(=O)OC

DOS

IR

Vibrations