[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate

C68H132O17P2 — CID 131784501

About [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)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-(12-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate (PubChem CID 131784501) has the molecular formula C68H132O17P2 and a molecular weight of 1283.73 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-(12-methyltetradecanoyloxy)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-(12-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate
• PubChem CID: 131784501
• Molecular Formula: C68H132O17P2
• Molecular Weight: 1283.73 g/mol
• Exact Mass: 1282.89
• IUPAC Name: [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate
• SMILES: CCC(C)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C68H132O17P2/c1-9-61(8)47-39-31-23-17-18-24-32-40-48-65(70)78-54-63(84-67(72)50-42-34-25-15-11-10-13-20-28-36-44-58(2)3)56-82-86(74,75)80-52-62(69)53-81-87(76,77)83-57-64(55-79-66(71)49-41-33-27-19-22-30-38-46-60(6)7)85-68(73)51-43-35-26-16-12-14-21-29-37-45-59(4)5/h58-64,69H,9-57H2,1-8H3,(H,74,75)(H,76,77)/t61?,62?,63-,64-/m1/s1
• InChIKey: OICZYLXRBUDUPE-CRIXJFRGSA-N
• XLogP: 18.92
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 65
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.73
LogP ≤ 5	18.92
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-(12-methyltetradecanoyloxy)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-(12-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate (CID 131784501) is [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)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-(12-methyltetradecanoyloxy)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-(12-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate is CCC(C)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(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-(12-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate?

The InChIKey is OICZYLXRBUDUPE-CRIXJFRGSA-N. The full InChI is InChI=1S/C68H132O17P2/c1-9-61(8)47-39-31-23-17-18-24-32-40-48-65(70)78-54-63(84-67(72)50-42-34-25-15-11-10-13-20-28-36-44-58(2)3)56-82-86(74,75)80-52-62(69)53-81-87(76,77)83-57-64(55-79-66(71)49-41-33-27-19-22-30-38-46-60(6)7)85-68(73)51-43-35-26-16-12-14-21-29-37-45-59(4)5/h58-64,69H,9-57H2,1-8H3,(H,74,75)(H,76,77)/t61?,62?,63-,64-/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-(12-methyltetradecanoyloxy)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-(12-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate has a molecular weight of 1283.73 g/mol, XLogP of 18.92, 65 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-(12-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate is sourced from PubChem (CID 131784501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).