[(2R)-1-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate

C53H94O14P2 — CID 156978112

About [(2R)-1-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate

[(2R)-1-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate (PubChem CID 156978112) has the molecular formula C53H94O14P2 and a molecular weight of 1017.27 g/mol. Its IUPAC name is [(2R)-1-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate
• PubChem CID: 156978112
• Molecular Formula: C53H94O14P2
• Molecular Weight: 1017.27 g/mol
• Exact Mass: 1016.61
• IUPAC Name: [(2R)-1-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C53H94O14P2/c1-4-6-7-8-9-10-11-18-22-25-28-31-35-40-49(54)41-36-33-38-42-52(56)63-46-51(47-66-69(61,62)65-45-50(55)44-64-68(58,59)60)67-53(57)43-37-32-29-26-23-20-17-15-13-12-14-16-19-21-24-27-30-34-39-48(3)5-2/h6-7,9-10,18,22,28,31,33,35-36,40,48-51,54-55H,4-5,8,11-17,19-21,23-27,29-30,32,34,37-39,41-47H2,1-3H3,(H,61,62)(H2,58,59,60)/b7-6-,10-9-,22-18-,31-28-,36-33-,40-35-/t48?,49?,50-,51+/m0/s1
• InChIKey: HYBMQXYSNPNHED-PAXBCNKTSA-N
• XLogP: 13.34
• TPSA: 215.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 48
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.27
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate?

The IUPAC name of [(2R)-1-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate (CID 156978112) is [(2R)-1-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate.

What is the SMILES notation for [(2R)-1-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate?

The canonical SMILES for [(2R)-1-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-1-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate?

The InChIKey is HYBMQXYSNPNHED-PAXBCNKTSA-N. The full InChI is InChI=1S/C53H94O14P2/c1-4-6-7-8-9-10-11-18-22-25-28-31-35-40-49(54)41-36-33-38-42-52(56)63-46-51(47-66-69(61,62)65-45-50(55)44-64-68(58,59)60)67-53(57)43-37-32-29-26-23-20-17-15-13-12-14-16-19-21-24-27-30-34-39-48(3)5-2/h6-7,9-10,18,22,28,31,33,35-36,40,48-51,54-55H,4-5,8,11-17,19-21,23-27,29-30,32,34,37-39,41-47H2,1-3H3,(H,61,62)(H2,58,59,60)/b7-6-,10-9-,22-18-,31-28-,36-33-,40-35-/t48?,49?,50-,51+/m0/s1.

What are the key properties of [(2R)-1-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate?

[(2R)-1-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate has a molecular weight of 1017.27 g/mol, XLogP of 13.34, 48 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] 22-methyltetracosanoate is sourced from PubChem (CID 156978112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).