Geometry & MOs

Info

ID:

48782

PubChem CID:

11528325

Reduced:

PO44C96H175 (1)

Stoich.:

AB44C96D175 (1)

Weight, g/mol:

2130.552514

ΔHf, kcal/mol:

-2272.8

Dipole, Da:

8.76

IP(EA), eV:

 -10.11(-0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

potassium;[(2R,3R,4R,5R)-2,5-bis[[(2R,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-sulfooxyoxolan-3-yl] hydrogen sulfate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H]([C@@H]2OP(=O)(O)OC[C@@H](COC(=O)CCCCCCCC[C@H](C)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O

DOS

IR

Vibrations