[1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

C58H98O15 — CID 138288909

About [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

[1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (PubChem CID 138288909) has the molecular formula C58H98O15 and a molecular weight of 1035.41 g/mol. Its IUPAC name is [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

Molecular Properties

• Compound Name: [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• PubChem CID: 138288909
• Molecular Formula: C58H98O15
• Molecular Weight: 1035.41 g/mol
• Exact Mass: 1034.69
• IUPAC Name: [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C58H98O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-50(61)71-46(43-68-49(60)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)44-69-57-56(67)54(65)52(63)48(73-57)45-70-58-55(66)53(64)51(62)47(42-59)72-58/h5,7,11,13-14,16-17,19-20,22-23,25,46-48,51-59,62-67H,3-4,6,8-10,12,15,18,21,24,26-45H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,22-20-,25-23-
• InChIKey: WKSBARXHIYUDBL-YRKKIBHTSA-N
• XLogP: 8.99
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 43
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1035.41
LogP ≤ 5	8.99
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 [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The IUPAC name of [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (CID 138288909) is [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

What is the SMILES notation for [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The canonical SMILES for [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The InChIKey is WKSBARXHIYUDBL-YRKKIBHTSA-N. The full InChI is InChI=1S/C58H98O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-50(61)71-46(43-68-49(60)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)44-69-57-56(67)54(65)52(63)48(73-57)45-70-58-55(66)53(64)51(62)47(42-59)72-58/h5,7,11,13-14,16-17,19-20,22-23,25,46-48,51-59,62-67H,3-4,6,8-10,12,15,18,21,24,26-45H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,22-20-,25-23-.

What are the key properties of [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

[1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate has a molecular weight of 1035.41 g/mol, XLogP of 8.99, 43 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is sourced from PubChem (CID 138288909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).