[(2S,3S,6S)-6-[(2S)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-tridecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C44H74O12S — CID 134743399

About [(2S,3S,6S)-6-[(2S)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-tridecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[(2S,3S,6S)-6-[(2S)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-tridecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 134743399) has the molecular formula C44H74O12S and a molecular weight of 827.13 g/mol. Its IUPAC name is [(2S,3S,6S)-6-[(2S)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-tridecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-6-[(2S)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-tridecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 134743399
• Molecular Formula: C44H74O12S
• Molecular Weight: 827.13 g/mol
• Exact Mass: 826.49
• IUPAC Name: [(2S,3S,6S)-6-[(2S)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-tridecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C44H74O12S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-26-28-30-32-39(45)53-34-37(55-40(46)33-31-29-27-24-14-12-10-8-6-4-2)35-54-44-43(49)42(48)41(47)38(56-44)36-57(50,51)52/h11,13,16-17,19-20,22-23,26,28,37-38,41-44,47-49H,3-10,12,14-15,18,21,24-25,27,29-36H2,1-2H3,(H,50,51,52)/b13-11+,17-16+,20-19+,23-22+,28-26+/t37-,38-,41-,42?,43?,44+/m1/s1
• InChIKey: KDWHAZXKINXKPA-VLCHJLASSA-N
• XLogP: 8.17
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.13
LogP ≤ 5	8.17
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-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-tridecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-6-[(2S)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-tridecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 134743399) is [(2S,3S,6S)-6-[(2S)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-tridecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [(2S,3S,6S)-6-[(2S)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-tridecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [(2S,3S,6S)-6-[(2S)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-tridecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCC.

What is the InChIKey of [(2S,3S,6S)-6-[(2S)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-tridecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is KDWHAZXKINXKPA-VLCHJLASSA-N. The full InChI is InChI=1S/C44H74O12S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-26-28-30-32-39(45)53-34-37(55-40(46)33-31-29-27-24-14-12-10-8-6-4-2)35-54-44-43(49)42(48)41(47)38(56-44)36-57(50,51)52/h11,13,16-17,19-20,22-23,26,28,37-38,41-44,47-49H,3-10,12,14-15,18,21,24-25,27,29-36H2,1-2H3,(H,50,51,52)/b13-11+,17-16+,20-19+,23-22+,28-26+/t37-,38-,41-,42?,43?,44+/m1/s1.

What are the key properties of [(2S,3S,6S)-6-[(2S)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-tridecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

[(2S,3S,6S)-6-[(2S)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-tridecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 827.13 g/mol, XLogP of 8.17, 34 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-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-tridecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134743399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).