Geometry & MOs

Info

ID:

47630

PubChem CID:

10534546

Reduced:

NO17C90H117 (1)

Stoich.:

AB17C90D117 (1)

Weight, g/mol:

1492.647048

ΔHf, kcal/mol:

-570.57

Dipole, Da:

11.02

IP(EA), eV:

 -9.19(-1.6)

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-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-(butanoylamino)-6-dodecoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)[C@@H]([C@@H](CCCCCCCCCCCC)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7

DOS

IR

Vibrations