[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate

C44H76O16P2 — CID 156976026

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate (PubChem CID 156976026) has the molecular formula C44H76O16P2 and a molecular weight of 923.02 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate
• PubChem CID: 156976026
• Molecular Formula: C44H76O16P2
• Molecular Weight: 923.02 g/mol
• Exact Mass: 922.46
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,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)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C44H76O16P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-26-32-43(49)56-36-40(37-59-62(54,55)58-35-39(46)34-57-61(51,52)53)60-44(50)33-27-31-42(48)41(47)30-25-21-19-18-20-24-29-38(45)28-23-6-4-2/h6,10-11,18-21,23-25,29-30,38-42,45-48H,3-5,7-9,12-17,22,26-28,31-37H2,1-2H3,(H,54,55)(H2,51,52,53)/b11-10-,20-18+,21-19-,23-6-,29-24+,30-25-/t38-,39-,40+,41+,42+/m0/s1
• InChIKey: RMXTZVPTQQIGBF-QYRDFKKXSA-N
• XLogP: 7.92
• TPSA: 256.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 40
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	923.02
LogP ≤ 5	7.92
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)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate (CID 156976026) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,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)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)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-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate?

The InChIKey is RMXTZVPTQQIGBF-QYRDFKKXSA-N. The full InChI is InChI=1S/C44H76O16P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-26-32-43(49)56-36-40(37-59-62(54,55)58-35-39(46)34-57-61(51,52)53)60-44(50)33-27-31-42(48)41(47)30-25-21-19-18-20-24-29-38(45)28-23-6-4-2/h6,10-11,18-21,23-25,29-30,38-42,45-48H,3-5,7-9,12-17,22,26-28,31-37H2,1-2H3,(H,54,55)(H2,51,52,53)/b11-10-,20-18+,21-19-,23-6-,29-24+,30-25-/t38-,39-,40+,41+,42+/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate?

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate has a molecular weight of 923.02 g/mol, XLogP of 7.92, 40 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate is sourced from PubChem (CID 156976026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).