[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,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]oxyphosphoryl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate

C89H147NO32P2 — CID 123131524

About [(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,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]oxyphosphoryl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate

[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,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]oxyphosphoryl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate (PubChem CID 123131524) has the molecular formula C89H147NO32P2 and a molecular weight of 1805.08 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,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]oxyphosphoryl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,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]oxyphosphoryl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate
• PubChem CID: 123131524
• Molecular Formula: C89H147NO32P2
• Molecular Weight: 1805.08 g/mol
• Exact Mass: 1803.94
• IUPAC Name: [(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,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]oxyphosphoryl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate
• 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]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@H]2O[C@H](CO[C@@H]3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1OC(C)=O
• InChI: InChI=1S/C89H147NO32P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-112-123(106,107)122-124(108,109)121-85-70(90-64(14)93)82(74(99)69(116-85)51-110-86-78(103)75(100)72(97)67(49-92)115-86)119-89-84(114-65(15)94)83(71(96)63(13)113-89)120-88-79(104)76(101)73(98)68(117-88)50-111-87-80(105)77(102)81(118-87)66(95)48-91/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,91-92,95-105H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,93)(H,106,107)(H,108,109)/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46+/t63-,66+,67+,68+,69+,70+,71-,72+,73+,74+,75-,76-,77+,78+,79+,80+,81-,82+,83+,84+,85+,86-,87+,88+,89-/m0/s1
• InChIKey: NYDKXESIKHJNQU-QMOIQEMSSA-N
• XLogP: 9.31
• TPSA: 503.75 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 30
• Rotatable Bonds: 52
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1805.08
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	30

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 [(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,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]oxyphosphoryl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,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]oxyphosphoryl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate (CID 123131524) is [(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,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]oxyphosphoryl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,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]oxyphosphoryl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,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]oxyphosphoryl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate 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]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@H]2O[C@H](CO[C@@H]3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,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]oxyphosphoryl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate?

The InChIKey is NYDKXESIKHJNQU-QMOIQEMSSA-N. The full InChI is InChI=1S/C89H147NO32P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-112-123(106,107)122-124(108,109)121-85-70(90-64(14)93)82(74(99)69(116-85)51-110-86-78(103)75(100)72(97)67(49-92)115-86)119-89-84(114-65(15)94)83(71(96)63(13)113-89)120-88-79(104)76(101)73(98)68(117-88)50-111-87-80(105)77(102)81(118-87)66(95)48-91/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,91-92,95-105H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,93)(H,106,107)(H,108,109)/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46+/t63-,66+,67+,68+,69+,70+,71-,72+,73+,74+,75-,76-,77+,78+,79+,80+,81-,82+,83+,84+,85+,86-,87+,88+,89-/m0/s1.

What are the key properties of [(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,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]oxyphosphoryl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate?

[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,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]oxyphosphoryl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate has a molecular weight of 1805.08 g/mol, XLogP of 9.31, 52 rotatable bonds, 16 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2E,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]oxyphosphoryl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 123131524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).