Geometry & MOs

Info

ID:

47609

PubChem CID:

10534525

Reduced:

NS2O27C66H103 (1)

Stoich.:

AB2C27D66E103 (1)

Weight, g/mol:

1406.600373

ΔHf, kcal/mol:

-1220.61

Dipole, Da:

14.22

IP(EA), eV:

 -9.33(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]oxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@]2(CCCCO2)OC1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H](C4C(O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/C(C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)OC/C(=C/C=C/CCOC(=O)C/C=C/CCC(=O)NCC(CC(C(C(COS(=O)(=O)O)O)OS(=O)(=O)O)O)O)/C)O)O)C)O)O

DOS

IR

Vibrations