[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylnonadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] 20-methylhenicosanoate

C85H166O17P2 — CID 156950066

About [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylnonadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] 20-methylhenicosanoate

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylnonadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] 20-methylhenicosanoate (PubChem CID 156950066) has the molecular formula C85H166O17P2 and a molecular weight of 1522.19 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylnonadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] 20-methylhenicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylnonadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
• PubChem CID: 156950066
• Molecular Formula: C85H166O17P2
• Molecular Weight: 1522.19 g/mol
• Exact Mass: 1521.16
• IUPAC Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylnonadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
• SMILES: CC(C)CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C85H166O17P2/c1-75(2)61-53-45-37-29-23-17-11-9-10-12-21-27-33-43-51-59-67-84(89)101-80(71-95-82(87)65-57-49-41-32-26-20-15-13-18-24-30-38-46-54-62-76(3)4)73-99-103(91,92)97-69-79(86)70-98-104(93,94)100-74-81(72-96-83(88)66-58-50-42-36-35-40-48-56-64-78(7)8)102-85(90)68-60-52-44-34-28-22-16-14-19-25-31-39-47-55-63-77(5)6/h75-81,86H,9-74H2,1-8H3,(H,91,92)(H,93,94)/t79-,80-,81-/m1/s1
• InChIKey: DMBJJXLEIRFQHM-DGUMJXIBSA-N
• XLogP: 25.55
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 82
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1522.19
LogP ≤ 5	25.55
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-(18-methylnonadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] 20-methylhenicosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylnonadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] 20-methylhenicosanoate (CID 156950066) is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylnonadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] 20-methylhenicosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylnonadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] 20-methylhenicosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylnonadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] 20-methylhenicosanoate is CC(C)CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylnonadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] 20-methylhenicosanoate?

The InChIKey is DMBJJXLEIRFQHM-DGUMJXIBSA-N. The full InChI is InChI=1S/C85H166O17P2/c1-75(2)61-53-45-37-29-23-17-11-9-10-12-21-27-33-43-51-59-67-84(89)101-80(71-95-82(87)65-57-49-41-32-26-20-15-13-18-24-30-38-46-54-62-76(3)4)73-99-103(91,92)97-69-79(86)70-98-104(93,94)100-74-81(72-96-83(88)66-58-50-42-36-35-40-48-56-64-78(7)8)102-85(90)68-60-52-44-34-28-22-16-14-19-25-31-39-47-55-63-77(5)6/h75-81,86H,9-74H2,1-8H3,(H,91,92)(H,93,94)/t79-,80-,81-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylnonadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] 20-methylhenicosanoate?

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylnonadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] 20-methylhenicosanoate has a molecular weight of 1522.19 g/mol, XLogP of 25.55, 82 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-(18-methylnonadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] 20-methylhenicosanoate is sourced from PubChem (CID 156950066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).