[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate

C₄₂H₈₂O₁₅P₂ — CID 156978814

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate (PubChem CID 156978814) has the molecular formula C₄₂H₈₂O₁₅P₂ and a molecular weight of 889.05 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)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-(16-methylheptadecanoyloxy)propan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
• PubChem CID: 156978814
• Molecular Formula: C₄₂H₈₂O₁₅P₂
• Molecular Weight: 889.05 g/mol
• Exact Mass: 888.51
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)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)CCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C42H82O15P2/c1-4-5-6-7-18-23-28-39(44)40(45)29-24-19-16-21-26-31-42(47)57-38(35-56-59(51,52)55-33-37(43)32-54-58(48,49)50)34-53-41(46)30-25-20-15-13-11-9-8-10-12-14-17-22-27-36(2)3/h18,23,36-40,43-45H,4-17,19-22,24-35H2,1-3H3,(H,51,52)(H2,48,49,50)/b23-18-/t37-,38+,39-,40-/m0/s1
• InChIKey: BARGDPVJIVYMQB-IKLIFIHZSA-N
• XLogP: 9.14
• TPSA: 235.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 42
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	889.05
LogP ≤ 5	9.14
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-(16-methylheptadecanoyloxy)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-(16-methylheptadecanoyloxy)propan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate (CID 156978814) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)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-(16-methylheptadecanoyloxy)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-(16-methylheptadecanoyloxy)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)CCCCCCCCCCCCCCC(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-(16-methylheptadecanoyloxy)propan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?

The InChIKey is BARGDPVJIVYMQB-IKLIFIHZSA-N. The full InChI is InChI=1S/C42H82O15P2/c1-4-5-6-7-18-23-28-39(44)40(45)29-24-19-16-21-26-31-42(47)57-38(35-56-59(51,52)55-33-37(43)32-54-58(48,49)50)34-53-41(46)30-25-20-15-13-11-9-8-10-12-14-17-22-27-36(2)3/h18,23,36-40,43-45H,4-17,19-22,24-35H2,1-3H3,(H,51,52)(H2,48,49,50)/b23-18-/t37-,38+,39-,40-/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate has a molecular weight of 889.05 g/mol, XLogP of 9.14, 42 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-(16-methylheptadecanoyloxy)propan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate is sourced from PubChem (CID 156978814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156978814 — identifiers, structure, computed properties (public domain)

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