[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] (23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenoate

C95H160O16P2 — CID 165295153

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] (23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenoate

[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] (23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenoate (PubChem CID 165295153) has the molecular formula C95H160O16P2 and a molecular weight of 1620.26 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] (23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenoate.

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] (23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenoate
• PubChem CID: 165295153
• Molecular Formula: C95H160O16P2
• Molecular Weight: 1620.26 g/mol
• Exact Mass: 1619.12
• 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] (23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCC/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/C95H160O16P2/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/h7,9-10,12,16-21,25-30,33-36,39-40,49,51,62,65,71,74,90-92,96-97H,4-6,8,11,13-15,22-24,31-32,37-38,41-48,50,52-61,63-64,66-70,72-73,75-89H2,1-3H3,(H,101,102)(H,103,104)/b10-7-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-33-,36-34-,40-39-,51-49-,65-62-,74-71-
• InChIKey: SMGFHDYWRKNBPV-VZHLECBJSA-N
• XLogP: 27.11
• TPSA: 230.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 83
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1620.26
LogP ≤ 5	27.11
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] (23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenoate?

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] (23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenoate (CID 165295153) 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] (23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenoate.

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] (23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenoate?

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] (23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCC/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-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenoate?

The InChIKey is SMGFHDYWRKNBPV-VZHLECBJSA-N. The full InChI is InChI=1S/C95H160O16P2/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/h7,9-10,12,16-21,25-30,33-36,39-40,49,51,62,65,71,74,90-92,96-97H,4-6,8,11,13-15,22-24,31-32,37-38,41-48,50,52-61,63-64,66-70,72-73,75-89H2,1-3H3,(H,101,102)(H,103,104)/b10-7-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-33-,36-34-,40-39-,51-49-,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-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenoate?

[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] (23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenoate has a molecular weight of 1620.26 g/mol, XLogP of 27.11, 83 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] (23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenoate is sourced from PubChem (CID 165295153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).