Geometry & MOs

Info

ID:

230620

PubChem CID:

87571496

Reduced:

O13C76H126 (1)

Stoich.:

A13B76C126 (1)

Weight, g/mol:

1246.919844

ΔHf, kcal/mol:

-680.81

Dipole, Da:

5.3

IP(EA), eV:

 -9.33(-0.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6S)-6-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Drug info:

PubChemData

Smile

C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C

DOS

IR

Vibrations