[(2S,3S,6S)-6-[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C55H100O12S — CID 134756069

About [(2S,3S,6S)-6-[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[(2S,3S,6S)-6-[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 134756069) has the molecular formula C55H100O12S and a molecular weight of 985.46 g/mol. Its IUPAC name is [(2S,3S,6S)-6-[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-6-[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 134756069
• Molecular Formula: C55H100O12S
• Molecular Weight: 985.46 g/mol
• Exact Mass: 984.69
• IUPAC Name: [(2S,3S,6S)-6-[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CCCCCCCCCCC/C=C/C/C=C/CCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H100O12S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-51(57)66-48(46-65-55-54(60)53(59)52(58)49(67-55)47-68(61,62)63)45-64-50(56)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h29,31,35-38,48-49,52-55,58-60H,3-28,30,32-34,39-47H2,1-2H3,(H,61,62,63)/b31-29+,37-35+,38-36+/t48-,49-,52-,53?,54?,55+/m1/s1
• InChIKey: OQLHRSNMGDAFPO-AFGDKJNTSA-N
• XLogP: 12.91
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 47
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.46
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 [(2S,3S,6S)-6-[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-6-[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 134756069) is [(2S,3S,6S)-6-[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [(2S,3S,6S)-6-[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [(2S,3S,6S)-6-[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CCCCCCCCCCC/C=C/C/C=C/CCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S,3S,6S)-6-[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is OQLHRSNMGDAFPO-AFGDKJNTSA-N. The full InChI is InChI=1S/C55H100O12S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-51(57)66-48(46-65-55-54(60)53(59)52(58)49(67-55)47-68(61,62)63)45-64-50(56)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h29,31,35-38,48-49,52-55,58-60H,3-28,30,32-34,39-47H2,1-2H3,(H,61,62,63)/b31-29+,37-35+,38-36+/t48-,49-,52-,53?,54?,55+/m1/s1.

What are the key properties of [(2S,3S,6S)-6-[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

[(2S,3S,6S)-6-[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 985.46 g/mol, XLogP of 12.91, 47 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,6S)-6-[(2S)-2-[(E)-hexacos-5-enoyl]oxy-3-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134756069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).