[(2S,3S,6S)-6-[(2S)-3-[(E)-docos-13-enoyl]oxy-2-tetracosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C55H104O12S — CID 134780353

About [(2S,3S,6S)-6-[(2S)-3-[(E)-docos-13-enoyl]oxy-2-tetracosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[(2S,3S,6S)-6-[(2S)-3-[(E)-docos-13-enoyl]oxy-2-tetracosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 134780353) has the molecular formula C55H104O12S and a molecular weight of 989.49 g/mol. Its IUPAC name is [(2S,3S,6S)-6-[(2S)-3-[(E)-docos-13-enoyl]oxy-2-tetracosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-6-[(2S)-3-[(E)-docos-13-enoyl]oxy-2-tetracosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 134780353
• Molecular Formula: C55H104O12S
• Molecular Weight: 989.49 g/mol
• Exact Mass: 988.72
• IUPAC Name: [(2S,3S,6S)-6-[(2S)-3-[(E)-docos-13-enoyl]oxy-2-tetracosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H104O12S/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(57)66-48(46-65-55-54(60)53(59)52(58)49(67-55)47-68(61,62)63)45-64-50(56)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h18,20,48-49,52-55,58-60H,3-17,19,21-47H2,1-2H3,(H,61,62,63)/b20-18+/t48-,49-,52-,53?,54?,55+/m1/s1
• InChIKey: XYQMZBIKKRVZKU-ROYOLLJFSA-N
• XLogP: 13.35
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 49
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.49
LogP ≤ 5	13.35
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)-3-[(E)-docos-13-enoyl]oxy-2-tetracosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-6-[(2S)-3-[(E)-docos-13-enoyl]oxy-2-tetracosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 134780353) is [(2S,3S,6S)-6-[(2S)-3-[(E)-docos-13-enoyl]oxy-2-tetracosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [(2S,3S,6S)-6-[(2S)-3-[(E)-docos-13-enoyl]oxy-2-tetracosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [(2S,3S,6S)-6-[(2S)-3-[(E)-docos-13-enoyl]oxy-2-tetracosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S,3S,6S)-6-[(2S)-3-[(E)-docos-13-enoyl]oxy-2-tetracosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is XYQMZBIKKRVZKU-ROYOLLJFSA-N. The full InChI is InChI=1S/C55H104O12S/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(57)66-48(46-65-55-54(60)53(59)52(58)49(67-55)47-68(61,62)63)45-64-50(56)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h18,20,48-49,52-55,58-60H,3-17,19,21-47H2,1-2H3,(H,61,62,63)/b20-18+/t48-,49-,52-,53?,54?,55+/m1/s1.

What are the key properties of [(2S,3S,6S)-6-[(2S)-3-[(E)-docos-13-enoyl]oxy-2-tetracosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

[(2S,3S,6S)-6-[(2S)-3-[(E)-docos-13-enoyl]oxy-2-tetracosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 989.49 g/mol, XLogP of 13.35, 49 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)-3-[(E)-docos-13-enoyl]oxy-2-tetracosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134780353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).