[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate

C77H150O17P2 — CID 131783575

About [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate (PubChem CID 131783575) has the molecular formula C77H150O17P2 and a molecular weight of 1409.98 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate
• PubChem CID: 131783575
• Molecular Formula: C77H150O17P2
• Molecular Weight: 1409.98 g/mol
• Exact Mass: 1409.03
• IUPAC Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate
• SMILES: CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C77H150O17P2/c1-9-70(8)56-48-40-35-36-42-50-58-75(80)88-64-73(94-77(82)59-51-43-33-27-19-15-11-10-13-17-23-29-37-45-53-67(2)3)66-92-96(85,86)90-62-71(78)61-89-95(83,84)91-65-72(63-87-74(79)57-49-41-32-26-22-21-25-31-39-47-55-69(6)7)93-76(81)60-52-44-34-28-20-16-12-14-18-24-30-38-46-54-68(4)5/h67-73,78H,9-66H2,1-8H3,(H,83,84)(H,85,86)/t70?,71-,72-,73-/m1/s1
• InChIKey: OQYVPDDPFRKTJY-JBVOCFLYSA-N
• XLogP: 22.43
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 74
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1409.98
LogP ≤ 5	22.43
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-(17-methyloctadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate (CID 131783575) is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate is CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate?

The InChIKey is OQYVPDDPFRKTJY-JBVOCFLYSA-N. The full InChI is InChI=1S/C77H150O17P2/c1-9-70(8)56-48-40-35-36-42-50-58-75(80)88-64-73(94-77(82)59-51-43-33-27-19-15-11-10-13-17-23-29-37-45-53-67(2)3)66-92-96(85,86)90-62-71(78)61-89-95(83,84)91-65-72(63-87-74(79)57-49-41-32-26-22-21-25-31-39-47-55-69(6)7)93-76(81)60-52-44-34-28-20-16-12-14-18-24-30-38-46-54-68(4)5/h67-73,78H,9-66H2,1-8H3,(H,83,84)(H,85,86)/t70?,71-,72-,73-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate?

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate has a molecular weight of 1409.98 g/mol, XLogP of 22.43, 74 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-(17-methyloctadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate is sourced from PubChem (CID 131783575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).