[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate

C80H156O17P2 — CID 156954640

About [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate (PubChem CID 156954640) has the molecular formula C80H156O17P2 and a molecular weight of 1452.06 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate
• PubChem CID: 156954640
• Molecular Formula: C80H156O17P2
• Molecular Weight: 1452.06 g/mol
• Exact Mass: 1451.08
• IUPAC Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate
• SMILES: CCC(C)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C80H156O17P2/c1-9-73(8)59-51-43-35-30-31-37-45-53-61-78(83)91-67-76(97-80(85)63-55-47-39-29-23-17-20-26-34-42-50-58-72(6)7)69-95-99(88,89)93-65-74(81)64-92-98(86,87)94-68-75(66-90-77(82)60-52-44-36-27-21-16-15-19-25-33-41-49-57-71(4)5)96-79(84)62-54-46-38-28-22-14-12-10-11-13-18-24-32-40-48-56-70(2)3/h70-76,81H,9-69H2,1-8H3,(H,86,87)(H,88,89)/t73?,74-,75-,76-/m1/s1
• InChIKey: JLDITRUNQBYJFT-MGMJZQPYSA-N
• XLogP: 23.60
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 77
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1452.06
LogP ≤ 5	23.60
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-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate (CID 156954640) is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate is CCC(C)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(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-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate?

The InChIKey is JLDITRUNQBYJFT-MGMJZQPYSA-N. The full InChI is InChI=1S/C80H156O17P2/c1-9-73(8)59-51-43-35-30-31-37-45-53-61-78(83)91-67-76(97-80(85)63-55-47-39-29-23-17-20-26-34-42-50-58-72(6)7)69-95-99(88,89)93-65-74(81)64-92-98(86,87)94-68-75(66-90-77(82)60-52-44-36-27-21-16-15-19-25-33-41-49-57-71(4)5)96-79(84)62-54-46-38-28-22-14-12-10-11-13-18-24-32-40-48-56-70(2)3/h70-76,81H,9-69H2,1-8H3,(H,86,87)(H,88,89)/t73?,74-,75-,76-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate?

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate has a molecular weight of 1452.06 g/mol, XLogP of 23.60, 77 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-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 19-methylicosanoate is sourced from PubChem (CID 156954640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).