Geometry & MOs

Info

ID:

232365

PubChem CID:

87576077

Reduced:

SN4O30C50H71 (2)

Stoich.:

AB4C30D50E71 (2)

Weight, g/mol:

2479.778121

ΔHf, kcal/mol:

-2669.46

Dipole, Da:

16.18

IP(EA), eV:

 -8.12(-0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[2-[2-[2-azidoethyl-[2-[[1,3-bis[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy]-2-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]carbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]propoxy]oxan-2-yl]methyl acetate

Drug info:

PubChemData

Smile

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OCC(CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)NC(=S)NCCN(CCNC(=S)NC(CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CC[N-][N+]#N)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations