Geometry & MOs

Info

ID:

141805

PubChem CID:

52930862

Reduced:

O8C69H128 (2)

Stoich.:

A8B69C128 (2)

Weight, g/mol:

1115.746053

ΔHf, kcal/mol:

-1183.18

Dipole, Da:

5.01

IP(EA), eV:

 -9.87(-0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)/C(=O)O[C@@H]1C(O[C@@H]([C@H](C1O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)O[C@@H]2[C@@H](C([C@@H](C(O2)COC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCCCC)CO

DOS

IR

Vibrations