[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate

C61H118O17P2 — CID 131796524

About [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate

[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate (PubChem CID 131796524) has the molecular formula C61H118O17P2 and a molecular weight of 1185.55 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-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate
• PubChem CID: 131796524
• Molecular Formula: C61H118O17P2
• Molecular Weight: 1185.55 g/mol
• Exact Mass: 1184.78
• IUPAC Name: [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate
• SMILES: CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C
• InChI: InChI=1S/C61H118O17P2/c1-9-54(8)40-32-24-18-20-28-36-44-61(66)78-57(47-71-58(63)41-33-25-15-11-10-13-21-29-37-51(2)3)50-76-80(69,70)74-46-55(62)45-73-79(67,68)75-49-56(77-60(65)43-35-27-19-17-23-31-39-53(6)7)48-72-59(64)42-34-26-16-12-14-22-30-38-52(4)5/h51-57,62H,9-50H2,1-8H3,(H,67,68)(H,69,70)/t54?,55?,56-,57-/m1/s1
• InChIKey: LRVHUZBHENYKON-CUHZCXHMSA-N
• XLogP: 16.19
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 58
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.55
LogP ≤ 5	16.19
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-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate?

The IUPAC name of [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate (CID 131796524) is [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate.

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-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate?

The canonical SMILES for [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate is CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(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-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate?

The InChIKey is LRVHUZBHENYKON-CUHZCXHMSA-N. The full InChI is InChI=1S/C61H118O17P2/c1-9-54(8)40-32-24-18-20-28-36-44-61(66)78-57(47-71-58(63)41-33-25-15-11-10-13-21-29-37-51(2)3)50-76-80(69,70)74-46-55(62)45-73-79(67,68)75-49-56(77-60(65)43-35-27-19-17-23-31-39-53(6)7)48-72-59(64)42-34-26-16-12-14-22-30-38-52(4)5/h51-57,62H,9-50H2,1-8H3,(H,67,68)(H,69,70)/t54?,55?,56-,57-/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-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate?

[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate has a molecular weight of 1185.55 g/mol, XLogP of 16.19, 58 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-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate is sourced from PubChem (CID 131796524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).