Geometry & MOs

Info

ID:

304412

PubChem CID:

124587443

Reduced:

BrSN4O9H29C33 (1)

Stoich.:

ABC4D9E29F33 (1)

Weight, g/mol:

892.185948

ΔHf, kcal/mol:

-108.1

Dipole, Da:

10.72

IP(EA), eV:

 -9.32(-1.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)/C=C/2\C(=O)N3[C@H](C(=C(N=C3S2)C)C(=O)OCC)C4=CC(=C(C=C4)C)[N+](=O)[O-])Br)OCC5=CC=C(C=C5)[N+](=O)[O-]

DOS

IR

Vibrations