Geometry & MOs

Info

ID:

215145

PubChem CID:

85084255

Reduced:

PSN2O7C32H58 (1)

Stoich.:

ABC2D7E32F58 (1)

Weight, g/mol:

726.315246

ΔHf, kcal/mol:

-409.0

Dipole, Da:

9.43

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.047848

Charge, e:

 0

Chem-info

IUPAC name:

4-(hydroxymethyl)-2-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCCNC(=O)OCC1C2CCC(C1COP(=O)(O)OCC[N+]3=CSC=C3)O2

DOS

IR

Vibrations