Geometry & MOs

Info

ID:

382052

PubChem CID:

134972963

Reduced:

S6N13O30C50H87 (1)

Stoich.:

A6B13C30D50E87 (1)

Weight, g/mol:

429.131819

ΔHf, kcal/mol:

-1319.04

Dipole, Da:

10.45

IP(EA), eV:

 -8.75(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3R,6R)-5-acetyloxy-2-(azidomethyl)-6-isothiocyanato-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate

Drug info:

PubChemData

Smile

CC(=O)N[C@H]1C(C([C@@H](C(O1)CO)O)NC(=S)N[C@H]2C(C([C@@H](C(O2)CNC(=S)N[C@H]3C(C([C@@H](C(O3)CO)O)O)O)O)NC(=S)N[C@H]4C(C([C@@H](C(O4)CO)O)NC(=S)N[C@H]5C(C([C@@H](C(O5)CNC(=S)N[C@H]6C(C([C@@H](C(O6)CO)O)O)O)O)NC(=S)N[C@H]7C(C([C@@H](C(O7)CO)O)O)O)O)O)O)O

DOS

IR

Vibrations