[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate

C73H142O17P2 — CID 131797612

About [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate

[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate (PubChem CID 131797612) has the molecular formula C73H142O17P2 and a molecular weight of 1353.87 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate
• PubChem CID: 131797612
• Molecular Formula: C73H142O17P2
• Molecular Weight: 1353.87 g/mol
• Exact Mass: 1352.97
• IUPAC Name: [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate
• SMILES: CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C73H142O17P2/c1-9-66(8)52-44-36-28-19-14-12-10-11-13-15-20-29-37-45-53-70(75)83-59-68(89-72(77)55-47-39-31-21-17-16-18-25-33-41-49-63(2)3)61-87-91(79,80)85-57-67(74)58-86-92(81,82)88-62-69(90-73(78)56-48-40-32-24-27-35-43-51-65(6)7)60-84-71(76)54-46-38-30-23-22-26-34-42-50-64(4)5/h63-69,74H,9-62H2,1-8H3,(H,79,80)(H,81,82)/t66?,67?,68-,69-/m1/s1
• InChIKey: PKDKLGHOLFHHBN-HRBLKIKBSA-N
• XLogP: 20.87
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 70
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.87
LogP ≤ 5	20.87
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)-2-(11-methyldodecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate?

The IUPAC name of [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate (CID 131797612) is [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate?

The canonical SMILES for [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate is CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate?

The InChIKey is PKDKLGHOLFHHBN-HRBLKIKBSA-N. The full InChI is InChI=1S/C73H142O17P2/c1-9-66(8)52-44-36-28-19-14-12-10-11-13-15-20-29-37-45-53-70(75)83-59-68(89-72(77)55-47-39-31-21-17-16-18-25-33-41-49-63(2)3)61-87-91(79,80)85-57-67(74)58-86-92(81,82)88-62-69(90-73(78)56-48-40-32-24-27-35-43-51-65(6)7)60-84-71(76)54-46-38-30-23-22-26-34-42-50-64(4)5/h63-69,74H,9-62H2,1-8H3,(H,79,80)(H,81,82)/t66?,67?,68-,69-/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate?

[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate has a molecular weight of 1353.87 g/mol, XLogP of 20.87, 70 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)-2-(11-methyldodecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate is sourced from PubChem (CID 131797612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).