[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate

C43H86O13P2 — CID 131823190

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate (PubChem CID 131823190) has the molecular formula C43H86O13P2 and a molecular weight of 873.10 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate
• PubChem CID: 131823190
• Molecular Formula: C43H86O13P2
• Molecular Weight: 873.10 g/mol
• Exact Mass: 872.55
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate
• SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C43H86O13P2/c1-5-39(4)31-27-23-18-16-14-12-10-8-6-7-9-11-13-15-17-19-25-29-33-43(46)56-41(36-52-42(45)32-28-24-21-20-22-26-30-38(2)3)37-55-58(50,51)54-35-40(44)34-53-57(47,48)49/h38-41,44H,5-37H2,1-4H3,(H,50,51)(H2,47,48,49)/t39?,40-,41+/m0/s1
• InChIKey: RWKSZLRQIPFCAI-XRCKYFATSA-N
• XLogP: 11.67
• TPSA: 195.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 43
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.10
LogP ≤ 5	11.67
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-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate (CID 131823190) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate is CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(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-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate?

The InChIKey is RWKSZLRQIPFCAI-XRCKYFATSA-N. The full InChI is InChI=1S/C43H86O13P2/c1-5-39(4)31-27-23-18-16-14-12-10-8-6-7-9-11-13-15-17-19-25-29-33-43(46)56-41(36-52-42(45)32-28-24-21-20-22-26-30-38(2)3)37-55-58(50,51)54-35-40(44)34-53-57(47,48)49/h38-41,44H,5-37H2,1-4H3,(H,50,51)(H2,47,48,49)/t39?,40-,41+/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate?

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate has a molecular weight of 873.10 g/mol, XLogP of 11.67, 43 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-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate is sourced from PubChem (CID 131823190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).