[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate

C60H116O17P2 — CID 131793178

About [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate

[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate (PubChem CID 131793178) has the molecular formula C60H116O17P2 and a molecular weight of 1171.52 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate
• PubChem CID: 131793178
• Molecular Formula: C60H116O17P2
• Molecular Weight: 1171.52 g/mol
• Exact Mass: 1170.77
• IUPAC Name: [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate
• SMILES: CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C
• InChI: InChI=1S/C60H116O17P2/c1-9-53(8)39-31-23-16-19-27-35-43-60(65)77-56(47-71-58(63)41-33-25-17-14-21-29-37-51(4)5)49-75-79(68,69)73-45-54(61)44-72-78(66,67)74-48-55(76-59(64)42-34-26-18-15-22-30-38-52(6)7)46-70-57(62)40-32-24-13-11-10-12-20-28-36-50(2)3/h50-56,61H,9-49H2,1-8H3,(H,66,67)(H,68,69)/t53?,54-,55-,56-/m1/s1
• InChIKey: QXKLIPNAHRVCCQ-QGIXDCQESA-N
• XLogP: 15.80
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 57
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.52
LogP ≤ 5	15.80
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-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate (CID 131793178) is [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate is CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate?

The InChIKey is QXKLIPNAHRVCCQ-QGIXDCQESA-N. The full InChI is InChI=1S/C60H116O17P2/c1-9-53(8)39-31-23-16-19-27-35-43-60(65)77-56(47-71-58(63)41-33-25-17-14-21-29-37-51(4)5)49-75-79(68,69)73-45-54(61)44-72-78(66,67)74-48-55(76-59(64)42-34-26-18-15-22-30-38-52(6)7)46-70-57(62)40-32-24-13-11-10-12-20-28-36-50(2)3/h50-56,61H,9-49H2,1-8H3,(H,66,67)(H,68,69)/t53?,54-,55-,56-/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate?

[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate has a molecular weight of 1171.52 g/mol, XLogP of 15.80, 57 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate is sourced from PubChem (CID 131793178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).