[6-[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C49H86O12S — CID 138292913

About [6-[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[6-[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 138292913) has the molecular formula C49H86O12S and a molecular weight of 899.28 g/mol. Its IUPAC name is [6-[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [6-[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 138292913
• Molecular Formula: C49H86O12S
• Molecular Weight: 899.28 g/mol
• Exact Mass: 898.58
• IUPAC Name: [6-[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C49H86O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-45(51)60-42(40-59-49-48(54)47(53)46(52)43(61-49)41-62(55,56)57)39-58-44(50)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h8,10,14-17,19-20,42-43,46-49,52-54H,3-7,9,11-13,18,21-41H2,1-2H3,(H,55,56,57)/b10-8-,16-14-,17-15-,20-19-
• InChIKey: WXKWBJXOOQJGGZ-ZOKJTHACSA-N
• XLogP: 10.34
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 40
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.28
LogP ≤ 5	10.34
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-[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [6-[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 138292913) is [6-[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [6-[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [6-[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [6-[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is WXKWBJXOOQJGGZ-ZOKJTHACSA-N. The full InChI is InChI=1S/C49H86O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-45(51)60-42(40-59-49-48(54)47(53)46(52)43(61-49)41-62(55,56)57)39-58-44(50)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h8,10,14-17,19-20,42-43,46-49,52-54H,3-7,9,11-13,18,21-41H2,1-2H3,(H,55,56,57)/b10-8-,16-14-,17-15-,20-19-.

What are the key properties of [6-[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

[6-[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 899.28 g/mol, XLogP of 10.34, 40 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 138292913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).