[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate

C40H72O14P2 — CID 156978361

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate (PubChem CID 156978361) has the molecular formula C40H72O14P2 and a molecular weight of 838.95 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate
• PubChem CID: 156978361
• Molecular Formula: C40H72O14P2
• Molecular Weight: 838.95 g/mol
• Exact Mass: 838.44
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate
• SMILES: CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C40H72O14P2/c1-4-5-21-27-36(41)28-23-18-14-9-7-6-8-10-16-20-25-30-40(44)54-38(34-53-56(48,49)52-32-37(42)31-51-55(45,46)47)33-50-39(43)29-24-19-15-12-11-13-17-22-26-35(2)3/h6-7,10,14,16,18,23,28,35-38,41-42H,4-5,8-9,11-13,15,17,19-22,24-27,29-34H2,1-3H3,(H,48,49)(H2,45,46,47)/b7-6-,16-10-,18-14-,28-23+/t36-,37-,38+/m0/s1
• InChIKey: HOUWVJXJDQEYMV-QZMQFOFJSA-N
• XLogP: 8.72
• TPSA: 215.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 37
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.95
LogP ≤ 5	8.72
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-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate (CID 156978361) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate is CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The InChIKey is HOUWVJXJDQEYMV-QZMQFOFJSA-N. The full InChI is InChI=1S/C40H72O14P2/c1-4-5-21-27-36(41)28-23-18-14-9-7-6-8-10-16-20-25-30-40(44)54-38(34-53-56(48,49)52-32-37(42)31-51-55(45,46)47)33-50-39(43)29-24-19-15-12-11-13-17-22-26-35(2)3/h6-7,10,14,16,18,23,28,35-38,41-42H,4-5,8-9,11-13,15,17,19-22,24-27,29-34H2,1-3H3,(H,48,49)(H2,45,46,47)/b7-6-,16-10-,18-14-,28-23+/t36-,37-,38+/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate?

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate has a molecular weight of 838.95 g/mol, XLogP of 8.72, 37 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate is sourced from PubChem (CID 156978361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).