[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate

C39H70O15P2 — CID 156977693

About [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate (PubChem CID 156977693) has the molecular formula C39H70O15P2 and a molecular weight of 840.92 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
• PubChem CID: 156977693
• Molecular Formula: C39H70O15P2
• Molecular Weight: 840.92 g/mol
• Exact Mass: 840.42
• IUPAC Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C[C@H](O)[C@@H](O)CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCC(C)CC
• InChI: InChI=1S/C39H70O15P2/c1-4-6-7-8-9-10-11-12-13-14-18-21-25-36(41)37(42)26-23-28-38(43)50-31-35(32-53-56(48,49)52-30-34(40)29-51-55(45,46)47)54-39(44)27-22-19-16-15-17-20-24-33(3)5-2/h6-7,9-10,12-13,18,21,33-37,40-42H,4-5,8,11,14-17,19-20,22-32H2,1-3H3,(H,48,49)(H2,45,46,47)/b7-6-,10-9-,13-12-,21-18-/t33?,34-,35+,36-,37-/m0/s1
• InChIKey: ZSJBBKBFOKDWEF-MQHZALEXSA-N
• XLogP: 7.30
• TPSA: 235.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	840.92
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate (CID 156977693) is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C[C@H](O)[C@@H](O)CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The InChIKey is ZSJBBKBFOKDWEF-MQHZALEXSA-N. The full InChI is InChI=1S/C39H70O15P2/c1-4-6-7-8-9-10-11-12-13-14-18-21-25-36(41)37(42)26-23-28-38(43)50-31-35(32-53-56(48,49)52-30-34(40)29-51-55(45,46)47)54-39(44)27-22-19-16-15-17-20-24-33(3)5-2/h6-7,9-10,12-13,18,21,33-37,40-42H,4-5,8,11,14-17,19-20,22-32H2,1-3H3,(H,48,49)(H2,45,46,47)/b7-6-,10-9-,13-12-,21-18-/t33?,34-,35+,36-,37-/m0/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate has a molecular weight of 840.92 g/mol, XLogP of 7.30, 36 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 156977693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).