[3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate

C89H148O16P2 — CID 165221586

About [3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate

[3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate (PubChem CID 165221586) has the molecular formula C89H148O16P2 and a molecular weight of 1536.09 g/mol. Its IUPAC name is [3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate.

Molecular Properties

• Compound Name: [3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate
• PubChem CID: 165221586
• Molecular Formula: C89H148O16P2
• Molecular Weight: 1536.09 g/mol
• Exact Mass: 1535.02
• IUPAC Name: [3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCC/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/C89H148O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-43-45-47-49-52-54-57-60-63-66-69-72-75-87(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)76-73-70-67-64-61-58-55-53-50-48-46-44-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,25-30,33-36,39-42,56,59,65,68,84-86,90-91H,4-6,8,11,13-15,22-24,31-32,37-38,43-55,57-58,60-64,66-67,69-83H2,1-3H3,(H,95,96)(H,97,98)/b10-7-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-33-,36-34-,41-39-,42-40-,59-56-,68-65-
• InChIKey: HHAXAMJOUOSFMY-XPNYUNDXSA-N
• XLogP: 24.76
• TPSA: 230.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 77
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1536.09
LogP ≤ 5	24.76
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 [3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate?

The IUPAC name of [3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate (CID 165221586) is [3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate.

What is the SMILES notation for [3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate?

The canonical SMILES for [3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCC/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 [3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate?

The InChIKey is HHAXAMJOUOSFMY-XPNYUNDXSA-N. The full InChI is InChI=1S/C89H148O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-43-45-47-49-52-54-57-60-63-66-69-72-75-87(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)76-73-70-67-64-61-58-55-53-50-48-46-44-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,25-30,33-36,39-42,56,59,65,68,84-86,90-91H,4-6,8,11,13-15,22-24,31-32,37-38,43-55,57-58,60-64,66-67,69-83H2,1-3H3,(H,95,96)(H,97,98)/b10-7-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-33-,36-34-,41-39-,42-40-,59-56-,68-65-.

What are the key properties of [3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate?

[3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate has a molecular weight of 1536.09 g/mol, XLogP of 24.76, 77 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate is sourced from PubChem (CID 165221586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).