Geometry & MOs

Info

ID:

232217

PubChem CID:

87575729

Reduced:

S3N6O18C37H54 (1)

Stoich.:

A3B6C18D37E54 (1)

Weight, g/mol:

966.265672

ΔHf, kcal/mol:

-771.87

Dipole, Da:

11.34

IP(EA), eV:

 -8.62(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[2-[2-isothiocyanatoethyl-[2-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]ethyl]amino]ethylcarbamothioylamino]oxan-2-yl]methyl acetate

Drug info:

PubChemData

Smile

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)NC(=S)NCCN(CCNC(=S)N[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CCN=C=S)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations