Geometry & MOs

Info

ID:

230743

PubChem CID:

87571845

Reduced:

O13C97H144 (1)

Stoich.:

A13B97C144 (1)

Weight, g/mol:

502.212672

ΔHf, kcal/mol:

-582.01

Dipole, Da:

6.2

IP(EA), eV:

 -9.23(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3R,4S,5S,6R)-2-[4-[(2,3-difluoro-4-propan-2-yloxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

Drug info:

PubChemData

Smile

C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@H](CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C

DOS

IR

Vibrations