[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate

C89H150O16P2 — CID 165315697

About [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate

[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate (PubChem CID 165315697) has the molecular formula C89H150O16P2 and a molecular weight of 1538.11 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate
• PubChem CID: 165315697
• Molecular Formula: C89H150O16P2
• Molecular Weight: 1538.11 g/mol
• Exact Mass: 1537.04
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C89H150O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-40-41-42-44-46-47-49-52-54-57-60-63-66-69-72-75-87(92)99-78-84(90)79-101-106(95,96)102-80-85(91)81-103-107(97,98)104-83-86(105-89(94)77-74-71-68-65-62-59-56-51-30-27-24-21-18-15-12-9-6-3)82-100-88(93)76-73-70-67-64-61-58-55-53-50-48-45-43-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h9,12,16-21,25-30,33-36,39-40,43,45,56,59,65,68,84-86,90-91H,4-8,10-11,13-15,22-24,31-32,37-38,41-42,44,46-55,57-58,60-64,66-67,69-83H2,1-3H3,(H,95,96)(H,97,98)/b12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-33-,36-34-,40-39-,45-43-,59-56-,68-65-
• InChIKey: WKACKOYYPFJGMZ-KEFCQOINSA-N
• XLogP: 24.99
• TPSA: 230.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 78
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1538.11
LogP ≤ 5	24.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate (CID 165315697) is [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate?

The InChIKey is WKACKOYYPFJGMZ-KEFCQOINSA-N. The full InChI is InChI=1S/C89H150O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-40-41-42-44-46-47-49-52-54-57-60-63-66-69-72-75-87(92)99-78-84(90)79-101-106(95,96)102-80-85(91)81-103-107(97,98)104-83-86(105-89(94)77-74-71-68-65-62-59-56-51-30-27-24-21-18-15-12-9-6-3)82-100-88(93)76-73-70-67-64-61-58-55-53-50-48-45-43-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h9,12,16-21,25-30,33-36,39-40,43,45,56,59,65,68,84-86,90-91H,4-8,10-11,13-15,22-24,31-32,37-38,41-42,44,46-55,57-58,60-64,66-67,69-83H2,1-3H3,(H,95,96)(H,97,98)/b12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-33-,36-34-,40-39-,45-43-,59-56-,68-65-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate?

[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate has a molecular weight of 1538.11 g/mol, XLogP of 24.99, 78 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate is sourced from PubChem (CID 165315697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).