[(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C55H100O12S — CID 134766778

About [(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 134766778) has the molecular formula C55H100O12S and a molecular weight of 985.46 g/mol. Its IUPAC name is [(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 134766778
• Molecular Formula: C55H100O12S
• Molecular Weight: 985.46 g/mol
• Exact Mass: 984.69
• IUPAC Name: [(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC)CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C55H100O12S/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-50(56)64-45-48(46-65-55-54(60)53(59)52(58)49(67-55)47-68(61,62)63)66-51(57)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,48-49,52-55,58-60H,3-11,13,15-16,21-47H2,1-2H3,(H,61,62,63)/b14-12+,19-17+,20-18+/t48-,49-,52-,53?,54?,55+/m1/s1
• InChIKey: SIXMJBTWDKAOHG-MDTMYNFDSA-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-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 134766778) is [(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC)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-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is SIXMJBTWDKAOHG-MDTMYNFDSA-N. The full InChI is InChI=1S/C55H100O12S/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-50(56)64-45-48(46-65-55-54(60)53(59)52(58)49(67-55)47-68(61,62)63)66-51(57)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,48-49,52-55,58-60H,3-11,13,15-16,21-47H2,1-2H3,(H,61,62,63)/b14-12+,19-17+,20-18+/t48-,49-,52-,53?,54?,55+/m1/s1.

What are the key properties of [(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

[(2S,3S,6S)-6-[(2S)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-tetracos-15-enoyl]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-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134766778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).