[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(18-methylnonadecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate

C79H154O17P2 — CID 131780019

About [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(18-methylnonadecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate

[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(18-methylnonadecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate (PubChem CID 131780019) has the molecular formula C79H154O17P2 and a molecular weight of 1438.03 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(18-methylnonadecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(18-methylnonadecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate
• PubChem CID: 131780019
• Molecular Formula: C79H154O17P2
• Molecular Weight: 1438.03 g/mol
• Exact Mass: 1437.07
• IUPAC Name: [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(18-methylnonadecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate
• SMILES: CC(C)CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C79H154O17P2/c1-69(2)55-47-39-31-24-18-14-10-9-11-17-21-28-36-45-53-61-78(83)96-75(66-90-77(82)60-52-44-38-30-34-42-50-58-72(7)8)68-94-98(87,88)92-64-73(80)63-91-97(85,86)93-67-74(95-79(84)62-54-46-37-29-23-22-26-33-41-49-57-71(5)6)65-89-76(81)59-51-43-35-27-20-16-13-12-15-19-25-32-40-48-56-70(3)4/h69-75,80H,9-68H2,1-8H3,(H,85,86)(H,87,88)/t73?,74-,75-/m1/s1
• InChIKey: HGNVIBKGEFCMFS-LAPMJKMRSA-N
• XLogP: 23.21
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 76
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1438.03
LogP ≤ 5	23.21
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-(18-methylnonadecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(18-methylnonadecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate (CID 131780019) is [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(18-methylnonadecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(18-methylnonadecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(18-methylnonadecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate is CC(C)CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(18-methylnonadecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate?

The InChIKey is HGNVIBKGEFCMFS-LAPMJKMRSA-N. The full InChI is InChI=1S/C79H154O17P2/c1-69(2)55-47-39-31-24-18-14-10-9-11-17-21-28-36-45-53-61-78(83)96-75(66-90-77(82)60-52-44-38-30-34-42-50-58-72(7)8)68-94-98(87,88)92-64-73(80)63-91-97(85,86)93-67-74(95-79(84)62-54-46-37-29-23-22-26-33-41-49-57-71(5)6)65-89-76(81)59-51-43-35-27-20-16-13-12-15-19-25-32-40-48-56-70(3)4/h69-75,80H,9-68H2,1-8H3,(H,85,86)(H,87,88)/t73?,74-,75-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(18-methylnonadecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate?

[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(18-methylnonadecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate has a molecular weight of 1438.03 g/mol, XLogP of 23.21, 76 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-(18-methylnonadecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate is sourced from PubChem (CID 131780019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).