N-[(2R,4R,5S)-5-[(2S,4S,5S)-4-[(2S,4R,5S)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide;[(2R)-1-[(E)-2-hexyldodec-3-enoyl]oxy-3-[methyl-[2-[[6-(methylamino)-6-oxohexanoyl]amino]ethoxy]phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate

C86H155N4O34P — CID 160925928

About N-[(2R,4R,5S)-5-[(2S,4S,5S)-4-[(2S,4R,5S)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide;[(2R)-1-[(E)-2-hexyldodec-3-enoyl]oxy-3-[methyl-[2-[[6-(methylamino)-6-oxohexanoyl]amino]ethoxy]phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate

N-[(2R,4R,5S)-5-[(2S,4S,5S)-4-[(2S,4R,5S)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide;[(2R)-1-[(E)-2-hexyldodec-3-enoyl]oxy-3-[methyl-[2-[[6-(methylamino)-6-oxohexanoyl]amino]ethoxy]phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate (PubChem CID 160925928) has the molecular formula C86H155N4O34P and a molecular weight of 1820.15 g/mol. Its IUPAC name is N-[(2R,4R,5S)-5-[(2S,4S,5S)-4-[(2S,4R,5S)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide;[(2R)-1-[(E)-2-hexyldodec-3-enoyl]oxy-3-[methyl-[2-[[6-(methylamino)-6-oxohexanoyl]amino]ethoxy]phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: N-[(2R,4R,5S)-5-[(2S,4S,5S)-4-[(2S,4R,5S)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide;[(2R)-1-[(E)-2-hexyldodec-3-enoyl]oxy-3-[methyl-[2-[[6-(methylamino)-6-oxohexanoyl]amino]ethoxy]phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
• PubChem CID: 160925928
• Molecular Formula: C86H155N4O34P
• Molecular Weight: 1820.15 g/mol
• Exact Mass: 1819.03
• IUPAC Name: N-[(2R,4R,5S)-5-[(2S,4S,5S)-4-[(2S,4R,5S)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide;[(2R)-1-[(E)-2-hexyldodec-3-enoyl]oxy-3-[methyl-[2-[[6-(methylamino)-6-oxohexanoyl]amino]ethoxy]phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)C(/C=C/CCCCCCCC)CCCCCC)COP(C)(=O)OCCNC(=O)CCCCC(=O)NC.CCCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@@H]4OC(C)[C@@H](O)[C@H](O)C4O)C3NC(C)=O)C2O)[C@H](O)C1NC(C)=O
• InChI: InChI=1S/C49H91N2O9P.C37H64N2O25/c1-6-9-12-15-17-19-20-21-22-23-24-25-27-29-32-39-48(54)60-45(43-59-61(5,56)58-41-40-51-47(53)38-34-33-37-46(52)50-4)42-57-49(55)44(35-30-14-11-8-3)36-31-28-26-18-16-13-10-7-2;1-5-6-55-33-18(38-12(3)44)24(50)29(17(10-43)60-33)61-36-28(54)31(23(49)16(9-42)58-36)63-34-19(39-13(4)45)30(22(48)15(8-41)57-34)62-37-32(26(52)21(47)14(7-40)59-37)64-35-27(53)25(51)20(46)11(2)56-35/h21-22,31,36,44-45H,6-20,23-30,32-35,37-43H2,1-5H3,(H,50,52)(H,51,53);11,14-37,40-43,46-54H,5-10H2,1-4H3,(H,38,44)(H,39,45)/b22-21-,36-31+;/t44?,45-,61?;11?,14?,15?,16?,17?,18?,19?,20-,21+,22-,23+,24-,25+,26+,27?,28?,29-,30-,31+,32?,33-,34+,35+,36+,37+/m11/s1
• InChIKey: SSQGEHBQYRMZDY-VESHJGSZSA-N
• XLogP: 3.48
• TPSA: 559.82 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 34
• Rotatable Bonds: 61
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1820.15
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,5S)-5-[(2S,4S,5S)-4-[(2S,4R,5S)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide;[(2R)-1-[(E)-2-hexyldodec-3-enoyl]oxy-3-[methyl-[2-[[6-(methylamino)-6-oxohexanoyl]amino]ethoxy]phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate?

The IUPAC name of N-[(2R,4R,5S)-5-[(2S,4S,5S)-4-[(2S,4R,5S)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide;[(2R)-1-[(E)-2-hexyldodec-3-enoyl]oxy-3-[methyl-[2-[[6-(methylamino)-6-oxohexanoyl]amino]ethoxy]phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate (CID 160925928) is N-[(2R,4R,5S)-5-[(2S,4S,5S)-4-[(2S,4R,5S)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide;[(2R)-1-[(E)-2-hexyldodec-3-enoyl]oxy-3-[methyl-[2-[[6-(methylamino)-6-oxohexanoyl]amino]ethoxy]phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for N-[(2R,4R,5S)-5-[(2S,4S,5S)-4-[(2S,4R,5S)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide;[(2R)-1-[(E)-2-hexyldodec-3-enoyl]oxy-3-[methyl-[2-[[6-(methylamino)-6-oxohexanoyl]amino]ethoxy]phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate?

The canonical SMILES for N-[(2R,4R,5S)-5-[(2S,4S,5S)-4-[(2S,4R,5S)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide;[(2R)-1-[(E)-2-hexyldodec-3-enoyl]oxy-3-[methyl-[2-[[6-(methylamino)-6-oxohexanoyl]amino]ethoxy]phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)C(/C=C/CCCCCCCC)CCCCCC)COP(C)(=O)OCCNC(=O)CCCCC(=O)NC.CCCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@@H]4OC(C)[C@@H](O)[C@H](O)C4O)C3NC(C)=O)C2O)[C@H](O)C1NC(C)=O.

What is the InChIKey of N-[(2R,4R,5S)-5-[(2S,4S,5S)-4-[(2S,4R,5S)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide;[(2R)-1-[(E)-2-hexyldodec-3-enoyl]oxy-3-[methyl-[2-[[6-(methylamino)-6-oxohexanoyl]amino]ethoxy]phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate?

The InChIKey is SSQGEHBQYRMZDY-VESHJGSZSA-N. The full InChI is InChI=1S/C49H91N2O9P.C37H64N2O25/c1-6-9-12-15-17-19-20-21-22-23-24-25-27-29-32-39-48(54)60-45(43-59-61(5,56)58-41-40-51-47(53)38-34-33-37-46(52)50-4)42-57-49(55)44(35-30-14-11-8-3)36-31-28-26-18-16-13-10-7-2;1-5-6-55-33-18(38-12(3)44)24(50)29(17(10-43)60-33)61-36-28(54)31(23(49)16(9-42)58-36)63-34-19(39-13(4)45)30(22(48)15(8-41)57-34)62-37-32(26(52)21(47)14(7-40)59-37)64-35-27(53)25(51)20(46)11(2)56-35/h21-22,31,36,44-45H,6-20,23-30,32-35,37-43H2,1-5H3,(H,50,52)(H,51,53);11,14-37,40-43,46-54H,5-10H2,1-4H3,(H,38,44)(H,39,45)/b22-21-,36-31+;/t44?,45-,61?;11?,14?,15?,16?,17?,18?,19?,20-,21+,22-,23+,24-,25+,26+,27?,28?,29-,30-,31+,32?,33-,34+,35+,36+,37+/m11/s1.

What are the key properties of N-[(2R,4R,5S)-5-[(2S,4S,5S)-4-[(2S,4R,5S)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide;[(2R)-1-[(E)-2-hexyldodec-3-enoyl]oxy-3-[methyl-[2-[[6-(methylamino)-6-oxohexanoyl]amino]ethoxy]phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate?

N-[(2R,4R,5S)-5-[(2S,4S,5S)-4-[(2S,4R,5S)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide;[(2R)-1-[(E)-2-hexyldodec-3-enoyl]oxy-3-[methyl-[2-[[6-(methylamino)-6-oxohexanoyl]amino]ethoxy]phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 1820.15 g/mol, XLogP of 3.48, 61 rotatable bonds, 17 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4R,5S)-5-[(2S,4S,5S)-4-[(2S,4R,5S)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide;[(2R)-1-[(E)-2-hexyldodec-3-enoyl]oxy-3-[methyl-[2-[[6-(methylamino)-6-oxohexanoyl]amino]ethoxy]phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 160925928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).