[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(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] phosphate

C75H123NO22P2-2 — CID 129320284

About [(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(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] phosphate

[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(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] phosphate (PubChem CID 129320284) has the molecular formula C75H123NO22P2-2 and a molecular weight of 1452.74 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(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] phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(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] phosphate
• PubChem CID: 129320284
• Molecular Formula: C75H123NO22P2-2
• Molecular Weight: 1452.74 g/mol
• Exact Mass: 1451.80
• IUPAC Name: [(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(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] 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]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
• InChI: InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)71(66(82)62(47-78)92-73)95-75-70(86)72(67(83)63(48-79)94-75)96-74-69(85)68(84)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-2/b50-26+,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: WEOMLABQFSVBKP-PARKMBRWSA-L
• XLogP: 10.80
• TPSA: 365.27 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 45
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1452.74
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

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-4-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(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] phosphate?

The IUPAC name of [(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(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] phosphate (CID 129320284) is [(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(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] phosphate.

What is the SMILES notation for [(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(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] phosphate?

The canonical SMILES for [(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(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] 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]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O.

What is the InChIKey of [(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(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] phosphate?

The InChIKey is WEOMLABQFSVBKP-PARKMBRWSA-L. The full InChI is InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)71(66(82)62(47-78)92-73)95-75-70(86)72(67(83)63(48-79)94-75)96-74-69(85)68(84)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-2/b50-26+,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,4R,5S,6R)-3-acetamido-4-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(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] phosphate?

[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(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] phosphate has a molecular weight of 1452.74 g/mol, XLogP of 10.80, 45 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(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] phosphate is sourced from PubChem (CID 129320284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).