[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylhexadecanoate

C36H72O13P2 — CID 131823206

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylhexadecanoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylhexadecanoate (PubChem CID 131823206) has the molecular formula C36H72O13P2 and a molecular weight of 774.91 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylhexadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylhexadecanoate
• PubChem CID: 131823206
• Molecular Formula: C36H72O13P2
• Molecular Weight: 774.91 g/mol
• Exact Mass: 774.44
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylhexadecanoate
• SMILES: CCC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C36H72O13P2/c1-5-32(4)24-20-16-12-8-6-7-9-13-18-22-26-36(39)49-34(30-48-51(43,44)47-28-33(37)27-46-50(40,41)42)29-45-35(38)25-21-17-14-10-11-15-19-23-31(2)3/h31-34,37H,5-30H2,1-4H3,(H,43,44)(H2,40,41,42)/t32?,33-,34+/m0/s1
• InChIKey: YHZXEQGOGNEAHT-PRIWKQAOSA-N
• XLogP: 8.94
• TPSA: 195.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.91
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-(11-methyldodecanoyloxy)propan-2-yl] 14-methylhexadecanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylhexadecanoate (CID 131823206) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylhexadecanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylhexadecanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylhexadecanoate is CCC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(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-(11-methyldodecanoyloxy)propan-2-yl] 14-methylhexadecanoate?

The InChIKey is YHZXEQGOGNEAHT-PRIWKQAOSA-N. The full InChI is InChI=1S/C36H72O13P2/c1-5-32(4)24-20-16-12-8-6-7-9-13-18-22-26-36(39)49-34(30-48-51(43,44)47-28-33(37)27-46-50(40,41)42)29-45-35(38)25-21-17-14-10-11-15-19-23-31(2)3/h31-34,37H,5-30H2,1-4H3,(H,43,44)(H2,40,41,42)/t32?,33-,34+/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylhexadecanoate?

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylhexadecanoate has a molecular weight of 774.91 g/mol, XLogP of 8.94, 36 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylhexadecanoate is sourced from PubChem (CID 131823206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).