[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-hexacos-15-enoate

C63H110O15 — CID 138134215

About [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-hexacos-15-enoate

[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-hexacos-15-enoate (PubChem CID 138134215) has the molecular formula C63H110O15 and a molecular weight of 1107.56 g/mol. Its IUPAC name is [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-hexacos-15-enoate.

Molecular Properties

• Compound Name: [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-hexacos-15-enoate
• PubChem CID: 138134215
• Molecular Formula: C63H110O15
• Molecular Weight: 1107.56 g/mol
• Exact Mass: 1106.78
• IUPAC Name: [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-hexacos-15-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C63H110O15/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-54(65)73-48-51(76-55(66)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2)49-74-62-61(72)59(70)57(68)53(78-62)50-75-63-60(71)58(69)56(67)52(47-64)77-63/h6,8,12,14,18,20-21,23,27,30,51-53,56-64,67-72H,3-5,7,9-11,13,15-17,19,22,24-26,28-29,31-50H2,1-2H3/b8-6-,14-12-,20-18-,23-21-,30-27-
• InChIKey: CFAHAKSTIDJJAG-ZJOOMULJSA-N
• XLogP: 11.17
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 49
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1107.56
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-hexacos-15-enoate?

The IUPAC name of [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-hexacos-15-enoate (CID 138134215) is [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-hexacos-15-enoate.

What is the SMILES notation for [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-hexacos-15-enoate?

The canonical SMILES for [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-hexacos-15-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-hexacos-15-enoate?

The InChIKey is CFAHAKSTIDJJAG-ZJOOMULJSA-N. The full InChI is InChI=1S/C63H110O15/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-54(65)73-48-51(76-55(66)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2)49-74-62-61(72)59(70)57(68)53(78-62)50-75-63-60(71)58(69)56(67)52(47-64)77-63/h6,8,12,14,18,20-21,23,27,30,51-53,56-64,67-72H,3-5,7,9-11,13,15-17,19,22,24-26,28-29,31-50H2,1-2H3/b8-6-,14-12-,20-18-,23-21-,30-27-.

What are the key properties of [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-hexacos-15-enoate?

[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-hexacos-15-enoate has a molecular weight of 1107.56 g/mol, XLogP of 11.17, 49 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-hexacos-15-enoate is sourced from PubChem (CID 138134215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).