[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate

C49H92O14P2 — CID 156978086

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate (PubChem CID 156978086) has the molecular formula C49H92O14P2 and a molecular weight of 967.21 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate
• PubChem CID: 156978086
• Molecular Formula: C49H92O14P2
• Molecular Weight: 967.21 g/mol
• Exact Mass: 966.60
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate
• SMILES: CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C49H92O14P2/c1-4-6-30-36-45(50)37-32-27-23-19-17-21-24-28-33-38-48(52)59-42-47(43-62-65(57,58)61-41-46(51)40-60-64(54,55)56)63-49(53)39-34-29-25-20-16-14-12-10-8-7-9-11-13-15-18-22-26-31-35-44(3)5-2/h23,27,32,37,44,46-47,51H,4-22,24-26,28-31,33-36,38-43H2,1-3H3,(H,57,58)(H2,54,55,56)/b27-23-,37-32+/t44?,46-,47+/m0/s1
• InChIKey: ATUSZAKLTAOTLK-GCVUUKCCSA-N
• XLogP: 12.89
• TPSA: 212.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 48
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.21
LogP ≤ 5	12.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate (CID 156978086) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate is CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate?

The InChIKey is ATUSZAKLTAOTLK-GCVUUKCCSA-N. The full InChI is InChI=1S/C49H92O14P2/c1-4-6-30-36-45(50)37-32-27-23-19-17-21-24-28-33-38-48(52)59-42-47(43-62-65(57,58)61-41-46(51)40-60-64(54,55)56)63-49(53)39-34-29-25-20-16-14-12-10-8-7-9-11-13-15-18-22-26-31-35-44(3)5-2/h23,27,32,37,44,46-47,51H,4-22,24-26,28-31,33-36,38-43H2,1-3H3,(H,57,58)(H2,54,55,56)/b27-23-,37-32+/t44?,46-,47+/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate?

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate has a molecular weight of 967.21 g/mol, XLogP of 12.89, 48 rotatable bonds, 4 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-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate is sourced from PubChem (CID 156978086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).