[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylpentadecanoate

C66H128O17P2 — CID 131785505

About [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylpentadecanoate

[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylpentadecanoate (PubChem CID 131785505) has the molecular formula C66H128O17P2 and a molecular weight of 1255.68 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylpentadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylpentadecanoate
• PubChem CID: 131785505
• Molecular Formula: C66H128O17P2
• Molecular Weight: 1255.68 g/mol
• Exact Mass: 1254.86
• IUPAC Name: [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylpentadecanoate
• SMILES: CC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
• InChI: InChI=1S/C66H128O17P2/c1-56(2)42-34-26-18-12-9-10-14-22-32-40-48-65(70)82-61(52-76-63(68)46-38-30-24-16-20-28-36-44-58(5)6)54-80-84(72,73)78-50-60(67)51-79-85(74,75)81-55-62(53-77-64(69)47-39-31-25-17-21-29-37-45-59(7)8)83-66(71)49-41-33-23-15-11-13-19-27-35-43-57(3)4/h56-62,67H,9-55H2,1-8H3,(H,72,73)(H,74,75)/t60?,61-,62-/m1/s1
• InChIKey: OUEBLOCPBCLLBS-LRPOUODUSA-N
• XLogP: 18.14
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 63
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.68
LogP ≤ 5	18.14
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)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylpentadecanoate?

The IUPAC name of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylpentadecanoate (CID 131785505) is [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylpentadecanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylpentadecanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylpentadecanoate is CC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylpentadecanoate?

The InChIKey is OUEBLOCPBCLLBS-LRPOUODUSA-N. The full InChI is InChI=1S/C66H128O17P2/c1-56(2)42-34-26-18-12-9-10-14-22-32-40-48-65(70)82-61(52-76-63(68)46-38-30-24-16-20-28-36-44-58(5)6)54-80-84(72,73)78-50-60(67)51-79-85(74,75)81-55-62(53-77-64(69)47-39-31-25-17-21-29-37-45-59(7)8)83-66(71)49-41-33-23-15-11-13-19-27-35-43-57(3)4/h56-62,67H,9-55H2,1-8H3,(H,72,73)(H,74,75)/t60?,61-,62-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylpentadecanoate?

[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylpentadecanoate has a molecular weight of 1255.68 g/mol, XLogP of 18.14, 63 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylpentadecanoate is sourced from PubChem (CID 131785505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).