[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoate

C95H158O16P2 — CID 165324997

About [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoate

[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoate (PubChem CID 165324997) has the molecular formula C95H158O16P2 and a molecular weight of 1618.24 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-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-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-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoate
• PubChem CID: 165324997
• Molecular Formula: C95H158O16P2
• Molecular Weight: 1618.24 g/mol
• Exact Mass: 1617.10
• 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-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C95H158O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-40-41-42-43-44-45-46-47-48-50-52-53-55-58-60-63-66-69-72-75-78-81-93(98)105-84-90(96)85-107-112(101,102)108-86-91(97)87-109-113(103,104)110-89-92(111-95(100)83-80-77-74-71-68-65-62-57-30-27-24-21-18-15-12-9-6-3)88-106-94(99)82-79-76-73-70-67-64-61-59-56-54-51-49-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,16-21,25-30,33-36,39-40,49,51,56,59,62,65,71,74,90-92,96-97H,4-7,10,13-15,22-24,31-32,37-38,41-48,50,52-55,57-58,60-61,63-64,66-70,72-73,75-89H2,1-3H3,(H,101,102)(H,103,104)/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-33-,36-34-,40-39-,51-49-,59-56-,65-62-,74-71-
• InChIKey: XVFDJVJGWLICBH-PESIXVLYSA-N
• XLogP: 26.88
• TPSA: 230.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 82
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1618.24
LogP ≤ 5	26.88
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-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-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-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoate (CID 165324997) is [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-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-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-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-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

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-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoate?

The InChIKey is XVFDJVJGWLICBH-PESIXVLYSA-N. The full InChI is InChI=1S/C95H158O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-40-41-42-43-44-45-46-47-48-50-52-53-55-58-60-63-66-69-72-75-78-81-93(98)105-84-90(96)85-107-112(101,102)108-86-91(97)87-109-113(103,104)110-89-92(111-95(100)83-80-77-74-71-68-65-62-57-30-27-24-21-18-15-12-9-6-3)88-106-94(99)82-79-76-73-70-67-64-61-59-56-54-51-49-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,16-21,25-30,33-36,39-40,49,51,56,59,62,65,71,74,90-92,96-97H,4-7,10,13-15,22-24,31-32,37-38,41-48,50,52-55,57-58,60-61,63-64,66-70,72-73,75-89H2,1-3H3,(H,101,102)(H,103,104)/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-33-,36-34-,40-39-,51-49-,59-56-,65-62-,74-71-.

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-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoate?

[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoate has a molecular weight of 1618.24 g/mol, XLogP of 26.88, 82 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-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoate is sourced from PubChem (CID 165324997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).