[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] 22-methyltetracosanoate

C83H162O17P2 — CID 156954558

About [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] 22-methyltetracosanoate

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] 22-methyltetracosanoate (PubChem CID 156954558) has the molecular formula C83H162O17P2 and a molecular weight of 1494.14 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] 22-methyltetracosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] 22-methyltetracosanoate
• PubChem CID: 156954558
• Molecular Formula: C83H162O17P2
• Molecular Weight: 1494.14 g/mol
• Exact Mass: 1493.13
• IUPAC Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] 22-methyltetracosanoate
• SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C83H162O17P2/c1-9-73(5)59-51-43-35-27-21-19-17-15-13-14-16-18-20-22-31-41-49-57-65-82(87)99-78(69-93-80(85)63-55-47-39-30-25-23-28-36-44-52-60-74(6)10-2)71-97-101(89,90)95-67-77(84)68-96-102(91,92)98-72-79(70-94-81(86)64-56-48-40-34-33-38-46-54-62-76(8)12-4)100-83(88)66-58-50-42-32-26-24-29-37-45-53-61-75(7)11-3/h73-79,84H,9-72H2,1-8H3,(H,89,90)(H,91,92)/t73?,74?,75?,76?,77-,78-,79-/m1/s1
• InChIKey: CBDYTKYFASTQFC-NRIBYVDRSA-N
• XLogP: 24.77
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 80
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1494.14
LogP ≤ 5	24.77
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-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] 22-methyltetracosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] 22-methyltetracosanoate (CID 156954558) is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] 22-methyltetracosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] 22-methyltetracosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] 22-methyltetracosanoate is CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] 22-methyltetracosanoate?

The InChIKey is CBDYTKYFASTQFC-NRIBYVDRSA-N. The full InChI is InChI=1S/C83H162O17P2/c1-9-73(5)59-51-43-35-27-21-19-17-15-13-14-16-18-20-22-31-41-49-57-65-82(87)99-78(69-93-80(85)63-55-47-39-30-25-23-28-36-44-52-60-74(6)10-2)71-97-101(89,90)95-67-77(84)68-96-102(91,92)98-72-79(70-94-81(86)64-56-48-40-34-33-38-46-54-62-76(8)12-4)100-83(88)66-58-50-42-32-26-24-29-37-45-53-61-75(7)11-3/h73-79,84H,9-72H2,1-8H3,(H,89,90)(H,91,92)/t73?,74?,75?,76?,77-,78-,79-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] 22-methyltetracosanoate?

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] 22-methyltetracosanoate has a molecular weight of 1494.14 g/mol, XLogP of 24.77, 80 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-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] 22-methyltetracosanoate is sourced from PubChem (CID 156954558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).