Geometry & MOs

Info

ID:

45291

PubChem CID:

10510732

Reduced:

S5O37C62H84 (1)

Stoich.:

A5B37C62D84 (1)

Weight, g/mol:

1616.797401

ΔHf, kcal/mol:

-1710.31

Dipole, Da:

5.84

IP(EA), eV:

 -9.22(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(1R,3S,5S,6S,7R,8R,20S,22R,24R,25R,26S)-7,25,26-triacetyloxy-5,24-dimethyl-10-oxo-20-propyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl] dodecanoate

Drug info:

PubChemData

Smile

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)SC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)SC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)S)OC(=O)C)S[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)S[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations