[3,4,5-trihydroxy-6-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid

C51H90O12S — CID 138162047

About [3,4,5-trihydroxy-6-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid

[3,4,5-trihydroxy-6-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid (PubChem CID 138162047) has the molecular formula C51H90O12S and a molecular weight of 927.34 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
• PubChem CID: 138162047
• Molecular Formula: C51H90O12S
• Molecular Weight: 927.34 g/mol
• Exact Mass: 926.62
• IUPAC Name: [3,4,5-trihydroxy-6-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O
• InChI: InChI=1S/C51H90O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(52)60-41-44(42-61-51-50(56)49(55)48(54)45(63-51)43-64(57,58)59)62-47(53)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,25,30,32,44-45,48-51,54-56H,3-5,7,9-11,13,15-17,19-24,26-29,31,33-43H2,1-2H3,(H,57,58,59)/b8-6-,14-12-,25-18-,32-30-
• InChIKey: GNNWTOFGIACLKH-BFSPIMHDSA-N
• XLogP: 11.12
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 42
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.34
LogP ≤ 5	11.12
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 [3,4,5-trihydroxy-6-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

The IUPAC name of [3,4,5-trihydroxy-6-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid (CID 138162047) is [3,4,5-trihydroxy-6-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [3,4,5-trihydroxy-6-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

The canonical SMILES for [3,4,5-trihydroxy-6-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O.

What is the InChIKey of [3,4,5-trihydroxy-6-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

The InChIKey is GNNWTOFGIACLKH-BFSPIMHDSA-N. The full InChI is InChI=1S/C51H90O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(52)60-41-44(42-61-51-50(56)49(55)48(54)45(63-51)43-64(57,58)59)62-47(53)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,25,30,32,44-45,48-51,54-56H,3-5,7,9-11,13,15-17,19-24,26-29,31,33-43H2,1-2H3,(H,57,58,59)/b8-6-,14-12-,25-18-,32-30-.

What are the key properties of [3,4,5-trihydroxy-6-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

[3,4,5-trihydroxy-6-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid has a molecular weight of 927.34 g/mol, XLogP of 11.12, 42 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 138162047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).