[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate

C42H74O14P2 — CID 156976216

About [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate (PubChem CID 156976216) has the molecular formula C42H74O14P2 and a molecular weight of 864.99 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
• PubChem CID: 156976216
• Molecular Formula: C42H74O14P2
• Molecular Weight: 864.99 g/mol
• Exact Mass: 864.46
• IUPAC Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
• SMILES: CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C42H74O14P2/c1-3-5-7-8-9-10-11-12-13-14-15-18-22-25-29-33-42(46)56-40(37-55-58(50,51)54-35-39(44)34-53-57(47,48)49)36-52-41(45)32-28-24-21-19-16-17-20-23-27-31-38(43)30-26-6-4-2/h10-13,20,23,27,31,39-40,44H,3-9,14-19,21-22,24-26,28-30,32-37H2,1-2H3,(H,50,51)(H2,47,48,49)/b11-10-,13-12-,23-20-,31-27+/t39-,40+/m0/s1
• InChIKey: ZSUDMYDPMGSVMP-PEZRSKEWSA-N
• XLogP: 9.85
• TPSA: 212.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 40
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.99
LogP ≤ 5	9.85
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)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate (CID 156976216) is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate is CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O.

What is the InChIKey of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The InChIKey is ZSUDMYDPMGSVMP-PEZRSKEWSA-N. The full InChI is InChI=1S/C42H74O14P2/c1-3-5-7-8-9-10-11-12-13-14-15-18-22-25-29-33-42(46)56-40(37-55-58(50,51)54-35-39(44)34-53-57(47,48)49)36-52-41(45)32-28-24-21-19-16-17-20-23-27-31-38(43)30-26-6-4-2/h10-13,20,23,27,31,39-40,44H,3-9,14-19,21-22,24-26,28-30,32-37H2,1-2H3,(H,50,51)(H2,47,48,49)/b11-10-,13-12-,23-20-,31-27+/t39-,40+/m0/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate has a molecular weight of 864.99 g/mol, XLogP of 9.85, 40 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate is sourced from PubChem (CID 156976216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).