[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltetracosanoate

C86H168O17P2 — CID 156949349

About [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltetracosanoate

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltetracosanoate (PubChem CID 156949349) has the molecular formula C86H168O17P2 and a molecular weight of 1536.22 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltetracosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltetracosanoate
• PubChem CID: 156949349
• Molecular Formula: C86H168O17P2
• Molecular Weight: 1536.22 g/mol
• Exact Mass: 1535.18
• IUPAC Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltetracosanoate
• SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C86H168O17P2/c1-9-79(8)65-57-49-41-32-26-20-16-12-10-11-13-17-22-28-34-44-52-60-68-85(90)102-81(72-96-83(88)66-58-50-42-33-27-21-18-14-15-19-24-30-38-46-54-62-76(2)3)74-100-104(92,93)98-70-80(87)71-99-105(94,95)101-75-82(73-97-84(89)67-59-51-43-37-36-40-48-56-64-78(6)7)103-86(91)69-61-53-45-35-29-23-25-31-39-47-55-63-77(4)5/h76-82,87H,9-75H2,1-8H3,(H,92,93)(H,94,95)/t79?,80-,81-,82-/m1/s1
• InChIKey: DXXZPIXJRRYJSN-VSSBLSBASA-N
• XLogP: 25.94
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 83
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1536.22
LogP ≤ 5	25.94
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-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltetracosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltetracosanoate (CID 156949349) is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltetracosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltetracosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltetracosanoate is CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltetracosanoate?

The InChIKey is DXXZPIXJRRYJSN-VSSBLSBASA-N. The full InChI is InChI=1S/C86H168O17P2/c1-9-79(8)65-57-49-41-32-26-20-16-12-10-11-13-17-22-28-34-44-52-60-68-85(90)102-81(72-96-83(88)66-58-50-42-33-27-21-18-14-15-19-24-30-38-46-54-62-76(2)3)74-100-104(92,93)98-70-80(87)71-99-105(94,95)101-75-82(73-97-84(89)67-59-51-43-37-36-40-48-56-64-78(6)7)103-86(91)69-61-53-45-35-29-23-25-31-39-47-55-63-77(4)5/h76-82,87H,9-75H2,1-8H3,(H,92,93)(H,94,95)/t79?,80-,81-,82-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltetracosanoate?

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltetracosanoate has a molecular weight of 1536.22 g/mol, XLogP of 25.94, 83 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltetracosanoate is sourced from PubChem (CID 156949349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).