[6-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C57H106O12S — CID 138157326

About [6-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[6-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 138157326) has the molecular formula C57H106O12S and a molecular weight of 1015.53 g/mol. Its IUPAC name is [6-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [6-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 138157326
• Molecular Formula: C57H106O12S
• Molecular Weight: 1015.53 g/mol
• Exact Mass: 1014.74
• IUPAC Name: [6-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O
• InChI: InChI=1S/C57H106O12S/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-31-33-35-37-39-41-43-45-52(58)66-47-50(48-67-57-56(62)55(61)54(60)51(69-57)49-70(63,64)65)68-53(59)46-44-42-40-38-36-34-32-29-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,50-51,54-57,60-62H,3-13,15,17-19,21,23-49H2,1-2H3,(H,63,64,65)/b16-14-,22-20-
• InChIKey: FYSYFEUVOWWEGU-DYMXKLMASA-N
• XLogP: 13.91
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 50
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.53
LogP ≤ 5	13.91
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-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [6-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 138157326) is [6-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [6-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [6-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O.

What is the InChIKey of [6-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is FYSYFEUVOWWEGU-DYMXKLMASA-N. The full InChI is InChI=1S/C57H106O12S/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-31-33-35-37-39-41-43-45-52(58)66-47-50(48-67-57-56(62)55(61)54(60)51(69-57)49-70(63,64)65)68-53(59)46-44-42-40-38-36-34-32-29-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,50-51,54-57,60-62H,3-13,15,17-19,21,23-49H2,1-2H3,(H,63,64,65)/b16-14-,22-20-.

What are the key properties of [6-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

[6-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 1015.53 g/mol, XLogP of 13.91, 50 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 138157326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).