[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate

C46H78O16P2 — CID 156976754

About [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate (PubChem CID 156976754) has the molecular formula C46H78O16P2 and a molecular weight of 949.06 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate
• PubChem CID: 156976754
• Molecular Formula: C46H78O16P2
• Molecular Weight: 949.06 g/mol
• Exact Mass: 948.48
• IUPAC Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate
• SMILES: CC/C=C\C[C@@H](O)/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=C\C/C=C\CCCCC
• InChI: InChI=1S/C46H78O16P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-28-34-46(52)62-42(39-61-64(56,57)60-37-41(48)36-59-63(53,54)55)38-58-45(51)35-29-33-44(50)43(49)32-27-23-21-20-22-26-31-40(47)30-25-6-4-2/h6,9-10,12-13,20-23,25-27,31-32,40-44,47-50H,3-5,7-8,11,14-19,24,28-30,33-39H2,1-2H3,(H,56,57)(H2,53,54,55)/b10-9-,13-12-,22-20+,23-21-,25-6-,31-26+,32-27-/t40-,41+,42-,43+,44+/m1/s1
• InChIKey: GQTGSMJECCKCFJ-PLHLCKSPSA-N
• XLogP: 8.47
• TPSA: 256.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 41
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	949.06
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate (CID 156976754) is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate is CC/C=C\C[C@@H](O)/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=C\C/C=C\CCCCC.

What is the InChIKey of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate?

The InChIKey is GQTGSMJECCKCFJ-PLHLCKSPSA-N. The full InChI is InChI=1S/C46H78O16P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-28-34-46(52)62-42(39-61-64(56,57)60-37-41(48)36-59-63(53,54)55)38-58-45(51)35-29-33-44(50)43(49)32-27-23-21-20-22-26-31-40(47)30-25-6-4-2/h6,9-10,12-13,20-23,25-27,31-32,40-44,47-50H,3-5,7-8,11,14-19,24,28-30,33-39H2,1-2H3,(H,56,57)(H2,53,54,55)/b10-9-,13-12-,22-20+,23-21-,25-6-,31-26+,32-27-/t40-,41+,42-,43+,44+/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate?

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate has a molecular weight of 949.06 g/mol, XLogP of 8.47, 41 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate is sourced from PubChem (CID 156976754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).