[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate

C64H124O17P2 — CID 131796572

About [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate

[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate (PubChem CID 131796572) has the molecular formula C64H124O17P2 and a molecular weight of 1227.63 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate
• PubChem CID: 131796572
• Molecular Formula: C64H124O17P2
• Molecular Weight: 1227.63 g/mol
• Exact Mass: 1226.83
• IUPAC Name: [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate
• SMILES: CC(C)CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
• InChI: InChI=1S/C64H124O17P2/c1-54(2)40-32-24-16-11-9-13-19-28-36-44-61(66)74-50-59(80-63(68)46-38-30-20-14-10-12-17-25-33-41-55(3)4)52-78-82(70,71)76-48-58(65)49-77-83(72,73)79-53-60(81-64(69)47-39-31-23-22-27-35-43-57(7)8)51-75-62(67)45-37-29-21-15-18-26-34-42-56(5)6/h54-60,65H,9-53H2,1-8H3,(H,70,71)(H,72,73)/t58?,59-,60-/m1/s1
• InChIKey: TYGCASNSDFNZJG-AEAOCDAYSA-N
• XLogP: 17.36
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 61
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1227.63
LogP ≤ 5	17.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate?

The IUPAC name of [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate (CID 131796572) is [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate?

The canonical SMILES for [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate is CC(C)CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate?

The InChIKey is TYGCASNSDFNZJG-AEAOCDAYSA-N. The full InChI is InChI=1S/C64H124O17P2/c1-54(2)40-32-24-16-11-9-13-19-28-36-44-61(66)74-50-59(80-63(68)46-38-30-20-14-10-12-17-25-33-41-55(3)4)52-78-82(70,71)76-48-58(65)49-77-83(72,73)79-53-60(81-64(69)47-39-31-23-22-27-35-43-57(7)8)51-75-62(67)45-37-29-21-15-18-26-34-42-56(5)6/h54-60,65H,9-53H2,1-8H3,(H,70,71)(H,72,73)/t58?,59-,60-/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate?

[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate has a molecular weight of 1227.63 g/mol, XLogP of 17.36, 61 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate is sourced from PubChem (CID 131796572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).