Geometry & MOs

Info

ID:

43759

PubChem CID:

10321747

Reduced:

O6C27H34 (1)

Stoich.:

A6B27C34 (1)

Weight, g/mol:

454.2313

ΔHf, kcal/mol:

-203.09

Dipole, Da:

3.63

IP(EA), eV:

 -9.27(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-4-(4,4-difluoropentyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CCC(C)/C=C(\C)/C=C/C=C/C(=O)O[C@H]1CC[C@H]([C@]2(C1=CC(=O)[C@@H]2CC(=C)C=O)C)C(=O)O

DOS

IR

Vibrations