[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2E,6E,10E,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z)-2,6,10,14,18,22,26,30,34,38,42-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate

C75H122O23P2-2 — CID 146036983

About [(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2E,6E,10E,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z)-2,6,10,14,18,22,26,30,34,38,42-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate

[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2E,6E,10E,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z)-2,6,10,14,18,22,26,30,34,38,42-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate (PubChem CID 146036983) has the molecular formula C75H122O23P2-2 and a molecular weight of 1453.73 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2E,6E,10E,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z)-2,6,10,14,18,22,26,30,34,38,42-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2E,6E,10E,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z)-2,6,10,14,18,22,26,30,34,38,42-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate
• PubChem CID: 146036983
• Molecular Formula: C75H122O23P2-2
• Molecular Weight: 1453.73 g/mol
• Exact Mass: 1452.79
• IUPAC Name: [(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2E,6E,10E,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z)-2,6,10,14,18,22,26,30,34,38,42-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate
• SMILES: C/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O
• InChI: InChI=1S/C75H124O23P2/c1-14-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)47-91-99(86,87)98-100(88,89)97-75-70(85)72(65(80)61(45-76)92-75)96-74-69(84)67(82)71(62(46-77)93-74)95-73-68(83)66(81)64(79)63(94-73)48-90-60(13)78/h14,26,28,30,32,34,36,38,40,42,44,61-77,79-85H,15-25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,86,87)(H,88,89)/p-2/b49-14-,50-26-,51-28-,52-30-,53-32-,54-34-,55-36-,56-38-,57-40+,58-42+,59-44+/t61-,62-,63-,64-,65+,66+,67-,68-,69-,70-,71-,72+,73+,74+,75-/m1/s1
• InChIKey: HXYSVNKIZUHVLM-AJZLPWSQSA-L
• XLogP: 11.22
• TPSA: 362.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 45
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1453.73
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2E,6E,10E,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z)-2,6,10,14,18,22,26,30,34,38,42-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate?

The IUPAC name of [(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2E,6E,10E,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z)-2,6,10,14,18,22,26,30,34,38,42-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate (CID 146036983) is [(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2E,6E,10E,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z)-2,6,10,14,18,22,26,30,34,38,42-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2E,6E,10E,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z)-2,6,10,14,18,22,26,30,34,38,42-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2E,6E,10E,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z)-2,6,10,14,18,22,26,30,34,38,42-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate is C/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O.

What is the InChIKey of [(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2E,6E,10E,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z)-2,6,10,14,18,22,26,30,34,38,42-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate?

The InChIKey is HXYSVNKIZUHVLM-AJZLPWSQSA-L. The full InChI is InChI=1S/C75H124O23P2/c1-14-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)47-91-99(86,87)98-100(88,89)97-75-70(85)72(65(80)61(45-76)92-75)96-74-69(84)67(82)71(62(46-77)93-74)95-73-68(83)66(81)64(79)63(94-73)48-90-60(13)78/h14,26,28,30,32,34,36,38,40,42,44,61-77,79-85H,15-25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,86,87)(H,88,89)/p-2/b49-14-,50-26-,51-28-,52-30-,53-32-,54-34-,55-36-,56-38-,57-40+,58-42+,59-44+/t61-,62-,63-,64-,65+,66+,67-,68-,69-,70-,71-,72+,73+,74+,75-/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2E,6E,10E,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z)-2,6,10,14,18,22,26,30,34,38,42-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate?

[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2E,6E,10E,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z)-2,6,10,14,18,22,26,30,34,38,42-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate has a molecular weight of 1453.73 g/mol, XLogP of 11.22, 45 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2E,6E,10E,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z)-2,6,10,14,18,22,26,30,34,38,42-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate is sourced from PubChem (CID 146036983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).