Geometry & MOs

Info

ID:

47650

PubChem CID:

10534579

Reduced:

N5O45C62H105 (1)

Stoich.:

A5B45C62D105 (1)

Weight, g/mol:

1658.626038

ΔHf, kcal/mol:

-2058.17

Dipole, Da:

9.65

IP(EA), eV:

 -9.99(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

bis[2-[3-ethenyl-5-[2-[3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethoxycarbonyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethyl] (2E,6E)-2,6-dimethylocta-2,6-dienedioate

Drug info:

PubChemData

Smile

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1N)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O

DOS

IR

Vibrations