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

C57H108O12S — CID 134751570

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

[(2S,3S,6S)-6-[(2S)-2-[(E)-docos-13-enoyl]oxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 134751570) has the molecular formula C57H108O12S and a molecular weight of 1017.55 g/mol. Its IUPAC name is [(2S,3S,6S)-6-[(2S)-2-[(E)-docos-13-enoyl]oxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-6-[(2S)-2-[(E)-docos-13-enoyl]oxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 134751570
• Molecular Formula: C57H108O12S
• Molecular Weight: 1017.55 g/mol
• Exact Mass: 1016.76
• IUPAC Name: [(2S,3S,6S)-6-[(2S)-2-[(E)-docos-13-enoyl]oxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C57H108O12S/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-52(58)66-47-50(48-67-57-56(62)55(61)54(60)51(69-57)49-70(63,64)65)68-53(59)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h18,20,50-51,54-57,60-62H,3-17,19,21-49H2,1-2H3,(H,63,64,65)/b20-18+/t50-,51-,54-,55?,56?,57+/m1/s1
• InChIKey: NAUSDVHJFRZMEW-YQZNBBOJSA-N
• XLogP: 14.13
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 51
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.55
LogP ≤ 5	14.13
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)-docos-13-enoyl]oxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-6-[(2S)-2-[(E)-docos-13-enoyl]oxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 134751570) is [(2S,3S,6S)-6-[(2S)-2-[(E)-docos-13-enoyl]oxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

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

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

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

The InChIKey is NAUSDVHJFRZMEW-YQZNBBOJSA-N. The full InChI is InChI=1S/C57H108O12S/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-52(58)66-47-50(48-67-57-56(62)55(61)54(60)51(69-57)49-70(63,64)65)68-53(59)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h18,20,50-51,54-57,60-62H,3-17,19,21-49H2,1-2H3,(H,63,64,65)/b20-18+/t50-,51-,54-,55?,56?,57+/m1/s1.

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

[(2S,3S,6S)-6-[(2S)-2-[(E)-docos-13-enoyl]oxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 1017.55 g/mol, XLogP of 14.13, 51 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)-docos-13-enoyl]oxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134751570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).