[(2R,3S,4R,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate

C48H84N4O24S — CID 50925129

About [(2R,3S,4R,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate

[(2R,3S,4R,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 50925129) has the molecular formula C48H84N4O24S and a molecular weight of 1133.27 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 50925129
• Molecular Formula: C48H84N4O24S
• Molecular Weight: 1133.27 g/mol
• Exact Mass: 1132.52
• IUPAC Name: [(2R,3S,4R,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]4COS(=O)(=O)O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C48H84N4O24S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(59)52-34-38(61)37(60)28(21-53)71-46(34)74-42-29(22-54)72-47(35(40(42)63)50-26(3)57)75-43-30(23-55)73-48(36(41(43)64)51-27(4)58)76-44-31(24-69-77(66,67)68)70-45(65)33(39(44)62)49-25(2)56/h12-13,28-31,33-48,53-55,60-65H,5-11,14-24H2,1-4H3,(H,49,56)(H,50,57)(H,51,58)(H,52,59)(H,66,67,68)/b13-12-/t28-,29-,30-,31-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45?,46+,47+,48+/m1/s1
• InChIKey: ZDCNRXQOXRXEGE-AIEWUZIOSA-N
• XLogP: -3.33
• TPSA: 426.68 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 31
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.27
LogP ≤ 5	-3.33
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [(2R,3S,4R,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate (CID 50925129) is [(2R,3S,4R,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [(2R,3S,4R,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]4COS(=O)(=O)O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

The InChIKey is ZDCNRXQOXRXEGE-AIEWUZIOSA-N. The full InChI is InChI=1S/C48H84N4O24S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(59)52-34-38(61)37(60)28(21-53)71-46(34)74-42-29(22-54)72-47(35(40(42)63)50-26(3)57)75-43-30(23-55)73-48(36(41(43)64)51-27(4)58)76-44-31(24-69-77(66,67)68)70-45(65)33(39(44)62)49-25(2)56/h12-13,28-31,33-48,53-55,60-65H,5-11,14-24H2,1-4H3,(H,49,56)(H,50,57)(H,51,58)(H,52,59)(H,66,67,68)/b13-12-/t28-,29-,30-,31-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45?,46+,47+,48+/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

[(2R,3S,4R,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 1133.27 g/mol, XLogP of -3.33, 31 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 50925129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).