[3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoate

C105H178O16P2 — CID 165320986

About [3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoate

[3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoate (PubChem CID 165320986) has the molecular formula C105H178O16P2 and a molecular weight of 1758.51 g/mol. Its IUPAC name is [3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoate.

Molecular Properties

• Compound Name: [3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoate
• PubChem CID: 165320986
• Molecular Formula: C105H178O16P2
• Molecular Weight: 1758.51 g/mol
• Exact Mass: 1757.26
• IUPAC Name: [3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]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\CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(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/C105H178O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-68-70-73-76-79-82-85-88-91-103(108)115-94-100(106)95-117-122(111,112)118-96-101(107)97-119-123(113,114)120-99-102(121-105(110)93-90-87-84-81-78-75-72-67-30-27-24-21-18-15-12-9-6-3)98-116-104(109)92-89-86-83-80-77-74-71-69-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,25-30,33-36,39-42,45,47,72,75,81,84,100-102,106-107H,4-6,8,11,13-15,22-24,31-32,37-38,43-44,46,48-71,73-74,76-80,82-83,85-99H2,1-3H3,(H,111,112)(H,113,114)/b10-7-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-33-,36-34-,41-39-,42-40-,47-45-,75-72-,84-81-
• InChIKey: XFGPYRDEFFMIHR-NOKMECHMSA-N
• XLogP: 30.78
• TPSA: 230.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 92
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1758.51
LogP ≤ 5	30.78
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-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoate?

The IUPAC name of [3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoate (CID 165320986) is [3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoate.

What is the SMILES notation for [3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoate?

The canonical SMILES for [3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]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\CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(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 [3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoate?

The InChIKey is XFGPYRDEFFMIHR-NOKMECHMSA-N. The full InChI is InChI=1S/C105H178O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-68-70-73-76-79-82-85-88-91-103(108)115-94-100(106)95-117-122(111,112)118-96-101(107)97-119-123(113,114)120-99-102(121-105(110)93-90-87-84-81-78-75-72-67-30-27-24-21-18-15-12-9-6-3)98-116-104(109)92-89-86-83-80-77-74-71-69-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,25-30,33-36,39-42,45,47,72,75,81,84,100-102,106-107H,4-6,8,11,13-15,22-24,31-32,37-38,43-44,46,48-71,73-74,76-80,82-83,85-99H2,1-3H3,(H,111,112)(H,113,114)/b10-7-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-33-,36-34-,41-39-,42-40-,47-45-,75-72-,84-81-.

What are the key properties of [3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoate?

[3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoate has a molecular weight of 1758.51 g/mol, XLogP of 30.78, 92 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-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoate is sourced from PubChem (CID 165320986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).