[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate

C78H152O17P2 — CID 131798820

About [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate

[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate (PubChem CID 131798820) has the molecular formula C78H152O17P2 and a molecular weight of 1424.00 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate
• PubChem CID: 131798820
• Molecular Formula: C78H152O17P2
• Molecular Weight: 1424.00 g/mol
• Exact Mass: 1423.05
• IUPAC Name: [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate
• SMILES: CC(C)CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C78H152O17P2/c1-68(2)54-46-38-30-22-16-12-10-9-11-13-19-26-36-44-52-60-77(82)94-73(64-88-75(80)58-50-42-34-25-18-15-14-17-23-31-39-47-55-69(3)4)66-92-96(84,85)90-62-72(79)63-91-97(86,87)93-67-74(65-89-76(81)59-51-43-35-29-28-33-41-49-57-71(7)8)95-78(83)61-53-45-37-27-21-20-24-32-40-48-56-70(5)6/h68-74,79H,9-67H2,1-8H3,(H,84,85)(H,86,87)/t72?,73-,74-/m1/s1
• InChIKey: RFWBAXGZJAZBLS-QKNLQUJSSA-N
• XLogP: 22.82
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 75
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1424.00
LogP ≤ 5	22.82
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)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate (CID 131798820) is [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate is CC(C)CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate?

The InChIKey is RFWBAXGZJAZBLS-QKNLQUJSSA-N. The full InChI is InChI=1S/C78H152O17P2/c1-68(2)54-46-38-30-22-16-12-10-9-11-13-19-26-36-44-52-60-77(82)94-73(64-88-75(80)58-50-42-34-25-18-15-14-17-23-31-39-47-55-69(3)4)66-92-96(84,85)90-62-72(79)63-91-97(86,87)93-67-74(65-89-76(81)59-51-43-35-29-28-33-41-49-57-71(7)8)95-78(83)61-53-45-37-27-21-20-24-32-40-48-56-70(5)6/h68-74,79H,9-67H2,1-8H3,(H,84,85)(H,86,87)/t72?,73-,74-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate?

[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate has a molecular weight of 1424.00 g/mol, XLogP of 22.82, 75 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)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate is sourced from PubChem (CID 131798820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).