[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-5-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2S,3S,4R)-2,3,4-trihydroxy-5-[hydroxy-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate

C84H147N2O36P5 — CID 126456443

About [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-5-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2S,3S,4R)-2,3,4-trihydroxy-5-[hydroxy-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate

[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-5-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2S,3S,4R)-2,3,4-trihydroxy-5-[hydroxy-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate (PubChem CID 126456443) has the molecular formula C84H147N2O36P5 and a molecular weight of 1915.95 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-5-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2S,3S,4R)-2,3,4-trihydroxy-5-[hydroxy-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-5-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2S,3S,4R)-2,3,4-trihydroxy-5-[hydroxy-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate
• PubChem CID: 126456443
• Molecular Formula: C84H147N2O36P5
• Molecular Weight: 1915.95 g/mol
• Exact Mass: 1914.84
• IUPAC Name: [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-5-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2S,3S,4R)-2,3,4-trihydroxy-5-[hydroxy-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate
• SMILES: CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC/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)CCC=C(C)C)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OC[C@H](O)[C@H](O)[C@H](O)CO)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
• InChI: InChI=1S/C84H147N2O36P5/c1-55(2)25-15-26-56(3)27-16-28-57(4)29-17-30-58(5)31-18-32-59(6)33-19-34-60(7)35-20-36-61(8)37-21-38-62(9)39-22-40-63(10)41-23-42-64(11)43-24-44-65(12)45-46-111-126(107,108)122-127(109,110)121-84-76(86-67(14)91)79(99)81(73(48-88)118-84)119-83-75(85-66(13)90)80(100)82(74(49-89)117-83)120-125(105,106)113-51-68(92)50-112-123(101,102)114-53-71(95)78(98)72(96)54-116-124(103,104)115-52-70(94)77(97)69(93)47-87/h25,27,29,31,33,35,37,39,41,43,45,68-84,87-89,92-100H,15-24,26,28,30,32,34,36,38,40,42,44,46-54H2,1-14H3,(H,85,90)(H,86,91)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)/b56-27+,57-29+,58-31-,59-33-,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-/t68-,69-,70+,71+,72-,73-,74-,75-,76-,77-,78+,79-,80-,81-,82-,83+,84-/m1/s1
• InChIKey: LSINQFDXOXFDJL-UILNLHPCSA-N
• XLogP: 10.31
• TPSA: 598.22 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 31
• Rotatable Bonds: 65
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1915.95
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	31

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,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-5-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2S,3S,4R)-2,3,4-trihydroxy-5-[hydroxy-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-5-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2S,3S,4R)-2,3,4-trihydroxy-5-[hydroxy-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate (CID 126456443) is [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-5-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2S,3S,4R)-2,3,4-trihydroxy-5-[hydroxy-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate.

What is the SMILES notation for [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-5-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2S,3S,4R)-2,3,4-trihydroxy-5-[hydroxy-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate?

The canonical SMILES for [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-5-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2S,3S,4R)-2,3,4-trihydroxy-5-[hydroxy-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate is CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC/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)CCC=C(C)C)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OC[C@H](O)[C@H](O)[C@H](O)CO)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O.

What is the InChIKey of [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-5-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2S,3S,4R)-2,3,4-trihydroxy-5-[hydroxy-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate?

The InChIKey is LSINQFDXOXFDJL-UILNLHPCSA-N. The full InChI is InChI=1S/C84H147N2O36P5/c1-55(2)25-15-26-56(3)27-16-28-57(4)29-17-30-58(5)31-18-32-59(6)33-19-34-60(7)35-20-36-61(8)37-21-38-62(9)39-22-40-63(10)41-23-42-64(11)43-24-44-65(12)45-46-111-126(107,108)122-127(109,110)121-84-76(86-67(14)91)79(99)81(73(48-88)118-84)119-83-75(85-66(13)90)80(100)82(74(49-89)117-83)120-125(105,106)113-51-68(92)50-112-123(101,102)114-53-71(95)78(98)72(96)54-116-124(103,104)115-52-70(94)77(97)69(93)47-87/h25,27,29,31,33,35,37,39,41,43,45,68-84,87-89,92-100H,15-24,26,28,30,32,34,36,38,40,42,44,46-54H2,1-14H3,(H,85,90)(H,86,91)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)/b56-27+,57-29+,58-31-,59-33-,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-/t68-,69-,70+,71+,72-,73-,74-,75-,76-,77-,78+,79-,80-,81-,82-,83+,84-/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-5-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2S,3S,4R)-2,3,4-trihydroxy-5-[hydroxy-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate?

[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-5-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2S,3S,4R)-2,3,4-trihydroxy-5-[hydroxy-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate has a molecular weight of 1915.95 g/mol, XLogP of 10.31, 65 rotatable bonds, 19 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-5-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2S,3S,4R)-2,3,4-trihydroxy-5-[hydroxy-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate is sourced from PubChem (CID 126456443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).