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

C42H74O16P2 — CID 156978623

About [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (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-(14-methylpentadecanoyloxy)propyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate (PubChem CID 156978623) has the molecular formula C42H74O16P2 and a molecular weight of 896.99 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (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-(14-methylpentadecanoyloxy)propyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate
• PubChem CID: 156978623
• Molecular Formula: C42H74O16P2
• Molecular Weight: 896.99 g/mol
• Exact Mass: 896.45
• IUPAC Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (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)CCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C42H74O16P2/c1-4-5-18-25-36(43)26-20-15-12-13-16-21-27-39(45)40(46)28-23-30-41(47)54-33-38(34-57-60(52,53)56-32-37(44)31-55-59(49,50)51)58-42(48)29-22-17-11-9-7-6-8-10-14-19-24-35(2)3/h5,12-13,15-16,18,20-21,26-27,35-40,43-46H,4,6-11,14,17,19,22-25,28-34H2,1-3H3,(H,52,53)(H2,49,50,51)/b15-12+,16-13-,18-5-,26-20+,27-21-/t36-,37+,38-,39+,40+/m1/s1
• InChIKey: HQYIXQKLBPHJES-IFJPOJONSA-N
• XLogP: 7.22
• TPSA: 256.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 38
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	896.99
LogP ≤ 5	7.22
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-(14-methylpentadecanoyloxy)propyl] (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-(14-methylpentadecanoyloxy)propyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate (CID 156978623) is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (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-(14-methylpentadecanoyloxy)propyl] (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-(14-methylpentadecanoyloxy)propyl] (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)CCCCCCCCCCCCC(C)C.

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

The InChIKey is HQYIXQKLBPHJES-IFJPOJONSA-N. The full InChI is InChI=1S/C42H74O16P2/c1-4-5-18-25-36(43)26-20-15-12-13-16-21-27-39(45)40(46)28-23-30-41(47)54-33-38(34-57-60(52,53)56-32-37(44)31-55-59(49,50)51)58-42(48)29-22-17-11-9-7-6-8-10-14-19-24-35(2)3/h5,12-13,15-16,18,20-21,26-27,35-40,43-46H,4,6-11,14,17,19,22-25,28-34H2,1-3H3,(H,52,53)(H2,49,50,51)/b15-12+,16-13-,18-5-,26-20+,27-21-/t36-,37+,38-,39+,40+/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (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-(14-methylpentadecanoyloxy)propyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate has a molecular weight of 896.99 g/mol, XLogP of 7.22, 38 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-(14-methylpentadecanoyloxy)propyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate is sourced from PubChem (CID 156978623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).