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

C52H96O12S — CID 138145385

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

[3,4,5-trihydroxy-6-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid (PubChem CID 138145385) has the molecular formula C52H96O12S and a molecular weight of 945.39 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
• PubChem CID: 138145385
• Molecular Formula: C52H96O12S
• Molecular Weight: 945.39 g/mol
• Exact Mass: 944.66
• IUPAC Name: [3,4,5-trihydroxy-6-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O
• InChI: InChI=1S/C52H96O12S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-28-30-32-34-36-38-40-47(53)61-42-45(43-62-52-51(57)50(56)49(55)46(64-52)44-65(58,59)60)63-48(54)41-39-37-35-33-31-29-26-20-18-16-14-12-10-8-6-4-2/h14,16,20,26,45-46,49-52,55-57H,3-13,15,17-19,21-25,27-44H2,1-2H3,(H,58,59,60)/b16-14-,26-20-
• InChIKey: DNOLSDSRDYXCFT-NECGDKIPSA-N
• XLogP: 11.96
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 45
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.39
LogP ≤ 5	11.96
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-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

The IUPAC name of [3,4,5-trihydroxy-6-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid (CID 138145385) is [3,4,5-trihydroxy-6-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid.

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

The canonical SMILES for [3,4,5-trihydroxy-6-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid is CCCCCC/C=C\C/C=C\CCCCCCCC(=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-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

The InChIKey is DNOLSDSRDYXCFT-NECGDKIPSA-N. The full InChI is InChI=1S/C52H96O12S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-28-30-32-34-36-38-40-47(53)61-42-45(43-62-52-51(57)50(56)49(55)46(64-52)44-65(58,59)60)63-48(54)41-39-37-35-33-31-29-26-20-18-16-14-12-10-8-6-4-2/h14,16,20,26,45-46,49-52,55-57H,3-13,15,17-19,21-25,27-44H2,1-2H3,(H,58,59,60)/b16-14-,26-20-.

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

[3,4,5-trihydroxy-6-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid has a molecular weight of 945.39 g/mol, XLogP of 11.96, 45 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-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 138145385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).