Geometry & MOs

Info

ID:

47636

PubChem CID:

10534552

Reduced:

P2N7O18C23H29 (2)

Stoich.:

A2B7C18D23E29 (2)

Weight, g/mol:

1513.597032

ΔHf, kcal/mol:

-1690.71

Dipole, Da:

11.95

IP(EA), eV:

 -9.62(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3R,4S,5R,6R)-6-[[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxypropoxy]oxan-2-yl]methoxy]-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

Drug info:

PubChemData

Smile

C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=O)NC6=O)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=CC(=O)NC8=O)COP(=O)(O)O[C@@H]9[C@H](O[C@H]([C@@H]9O)N1C=NC2=C1NC(=NC2=O)N)CO)O)O

DOS

IR

Vibrations