[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate

C39H76O15P2 — CID 156978503

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate (PubChem CID 156978503) has the molecular formula C39H76O15P2 and a molecular weight of 846.97 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
• PubChem CID: 156978503
• Molecular Formula: C39H76O15P2
• Molecular Weight: 846.97 g/mol
• Exact Mass: 846.47
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
• SMILES: CCCCC/C=C\C[C@H](O)[C@@H](O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C39H76O15P2/c1-4-5-6-7-15-20-25-36(41)37(42)26-21-16-13-18-23-28-39(44)54-35(32-53-56(48,49)52-30-34(40)29-51-55(45,46)47)31-50-38(43)27-22-17-12-10-8-9-11-14-19-24-33(2)3/h15,20,33-37,40-42H,4-14,16-19,21-32H2,1-3H3,(H,48,49)(H2,45,46,47)/b20-15-/t34-,35+,36-,37-/m0/s1
• InChIKey: XKERFCREUQQBBN-KMLWJWDOSA-N
• XLogP: 7.97
• TPSA: 235.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	846.97
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate (CID 156978503) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate is CCCCC/C=C\C[C@H](O)[C@@H](O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)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-(13-methyltetradecanoyloxy)propan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?

The InChIKey is XKERFCREUQQBBN-KMLWJWDOSA-N. The full InChI is InChI=1S/C39H76O15P2/c1-4-5-6-7-15-20-25-36(41)37(42)26-21-16-13-18-23-28-39(44)54-35(32-53-56(48,49)52-30-34(40)29-51-55(45,46)47)31-50-38(43)27-22-17-12-10-8-9-11-14-19-24-33(2)3/h15,20,33-37,40-42H,4-14,16-19,21-32H2,1-3H3,(H,48,49)(H2,45,46,47)/b20-15-/t34-,35+,36-,37-/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate has a molecular weight of 846.97 g/mol, XLogP of 7.97, 39 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate is sourced from PubChem (CID 156978503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).