Geometry & MOs

Info

ID:

47510

PubChem CID:

10533635

Reduced:

S2N7O7H37C46 (1)

Stoich.:

A2B7C7D37E46 (1)

Weight, g/mol:

864.104765

ΔHf, kcal/mol:

68.72

Dipole, Da:

10.42

IP(EA), eV:

 -8.83(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl (2S,3R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3NC(=O)/C(=N\OC)/C4=CSC(=N4)NC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)/C=C/C8=CC(=NO8)C#N

DOS

IR

Vibrations