[6-[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C55H92O12S — CID 138295413

About [6-[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[6-[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 138295413) has the molecular formula C55H92O12S and a molecular weight of 977.40 g/mol. Its IUPAC name is [6-[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [6-[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 138295413
• Molecular Formula: C55H92O12S
• Molecular Weight: 977.40 g/mol
• Exact Mass: 976.63
• IUPAC Name: [6-[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O
• InChI: InChI=1S/C55H92O12S/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/h6,8,12,14-15,17-18,20-21,23,25,28,32,34,48-49,52-55,58-60H,3-5,7,9-11,13,16,19,22,24,26-27,29-31,33,35-47H2,1-2H3,(H,61,62,63)/b8-6-,14-12-,17-15-,20-18-,23-21-,28-25-,34-32-
• InChIKey: XFACSTIRWZTGGE-OTOHDSGKSA-N
• XLogP: 12.01
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 43
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.40
LogP ≤ 5	12.01
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 [6-[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [6-[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 138295413) is [6-[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [6-[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [6-[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O.

What is the InChIKey of [6-[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is XFACSTIRWZTGGE-OTOHDSGKSA-N. The full InChI is InChI=1S/C55H92O12S/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/h6,8,12,14-15,17-18,20-21,23,25,28,32,34,48-49,52-55,58-60H,3-5,7,9-11,13,16,19,22,24,26-27,29-31,33,35-47H2,1-2H3,(H,61,62,63)/b8-6-,14-12-,17-15-,20-18-,23-21-,28-25-,34-32-.

What are the key properties of [6-[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

[6-[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 977.40 g/mol, XLogP of 12.01, 43 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 138295413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).