Geometry & MOs

Info

ID:

45080

PubChem CID:

10507825

Reduced:

O7C13H22 (2)

Stoich.:

A7B13C22 (2)

Weight, g/mol:

602.310435

ΔHf, kcal/mol:

-650.75

Dipole, Da:

5.94

IP(EA), eV:

 -9.8(0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]butanoic acid

Drug info:

PubChemData

Smile

C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2COCC[C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H](CC4CCCCC4)C(=O)O)O)O)O)O

DOS

IR

Vibrations