Geometry & MOs

Info

ID:

149565

PubChem CID:

53789238

Reduced:

O9C46H50 (1)

Stoich.:

A9B46C50 (1)

Weight, g/mol:

746.345483

ΔHf, kcal/mol:

-244.31

Dipole, Da:

2.15

IP(EA), eV:

 -9.13(-0.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(3R,4S)-5-[(2R)-1,2-dihydroxyspiro[2.4]heptan-2-yl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-6-hept-1-ynyl-4-phenylmethoxybenzoic acid

Drug info:

PubChemData

Smile

CCCCCC#CC1=C(C(=CC(=C1)OCC2=CC=CC=C2)OC3[C@H]([C@@H](C(O3)[C@]4(C(C45CCCC5)O)O)OCC6=CC=CC=C6)OCC7=CC=CC=C7)C(=O)O

DOS

IR

Vibrations