[6-[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C48H78O12S — CID 138216648

About [6-[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-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-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 138216648) has the molecular formula C48H78O12S and a molecular weight of 879.21 g/mol. Its IUPAC name is [6-[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-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-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 138216648
• Molecular Formula: C48H78O12S
• Molecular Weight: 879.21 g/mol
• Exact Mass: 878.52
• IUPAC Name: [6-[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-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)CCCCCCC/C=C\C/C=C\CCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O
• InChI: InChI=1S/C48H78O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(50)59-41(39-58-48-47(53)46(52)45(51)42(60-48)40-61(54,55)56)38-57-43(49)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21-22,25,27,41-42,45-48,51-53H,3-4,6,8-9,14-15,20,23-24,26,28-40H2,1-2H3,(H,54,55,56)/b7-5-,12-10-,13-11-,18-16-,19-17-,22-21-,27-25-
• InChIKey: NAYJQTZVZANFOB-BMZLKEHPSA-N
• XLogP: 9.28
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.21
LogP ≤ 5	9.28
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-[(9Z,12Z)-heptadeca-9,12-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-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 138216648) is [6-[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-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-[(9Z,12Z)-heptadeca-9,12-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-[(9Z,12Z)-heptadeca-9,12-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)CCCCCCC/C=C\C/C=C\CCCC)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-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is NAYJQTZVZANFOB-BMZLKEHPSA-N. The full InChI is InChI=1S/C48H78O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(50)59-41(39-58-48-47(53)46(52)45(51)42(60-48)40-61(54,55)56)38-57-43(49)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21-22,25,27,41-42,45-48,51-53H,3-4,6,8-9,14-15,20,23-24,26,28-40H2,1-2H3,(H,54,55,56)/b7-5-,12-10-,13-11-,18-16-,19-17-,22-21-,27-25-.

What are the key properties of [6-[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-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-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 879.21 g/mol, XLogP of 9.28, 36 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-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 138216648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).