[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropan-2-yl] 19-methylicosanoate

C47H84O14P2 — CID 156979133

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropan-2-yl] 19-methylicosanoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropan-2-yl] 19-methylicosanoate (PubChem CID 156979133) has the molecular formula C47H84O14P2 and a molecular weight of 935.12 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropan-2-yl] 19-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropan-2-yl] 19-methylicosanoate
• PubChem CID: 156979133
• Molecular Formula: C47H84O14P2
• Molecular Weight: 935.12 g/mol
• Exact Mass: 934.53
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropan-2-yl] 19-methylicosanoate
• SMILES: CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C47H84O14P2/c1-4-5-34-43(48)35-30-26-22-18-14-11-12-15-19-23-27-31-36-46(50)57-40-45(41-60-63(55,56)59-39-44(49)38-58-62(52,53)54)61-47(51)37-32-28-24-20-16-10-8-6-7-9-13-17-21-25-29-33-42(2)3/h5,11-12,18-19,22-23,26,30,34,42-45,48-49H,4,6-10,13-17,20-21,24-25,27-29,31-33,35-41H2,1-3H3,(H,55,56)(H2,52,53,54)/b12-11-,22-18-,23-19-,30-26+,34-5-/t43?,44-,45+/m0/s1
• InChIKey: SFYAGUFBGCVDDL-GZHHPEBUSA-N
• XLogP: 11.23
• TPSA: 215.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 43
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.12
LogP ≤ 5	11.23
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-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropan-2-yl] 19-methylicosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropan-2-yl] 19-methylicosanoate (CID 156979133) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropan-2-yl] 19-methylicosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropan-2-yl] 19-methylicosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropan-2-yl] 19-methylicosanoate is CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropan-2-yl] 19-methylicosanoate?

The InChIKey is SFYAGUFBGCVDDL-GZHHPEBUSA-N. The full InChI is InChI=1S/C47H84O14P2/c1-4-5-34-43(48)35-30-26-22-18-14-11-12-15-19-23-27-31-36-46(50)57-40-45(41-60-63(55,56)59-39-44(49)38-58-62(52,53)54)61-47(51)37-32-28-24-20-16-10-8-6-7-9-13-17-21-25-29-33-42(2)3/h5,11-12,18-19,22-23,26,30,34,42-45,48-49H,4,6-10,13-17,20-21,24-25,27-29,31-33,35-41H2,1-3H3,(H,55,56)(H2,52,53,54)/b12-11-,22-18-,23-19-,30-26+,34-5-/t43?,44-,45+/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropan-2-yl] 19-methylicosanoate?

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropan-2-yl] 19-methylicosanoate has a molecular weight of 935.12 g/mol, XLogP of 11.23, 43 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-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropan-2-yl] 19-methylicosanoate is sourced from PubChem (CID 156979133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).