[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate

C75H146O17P2 — CID 131791437

About [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate

[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate (PubChem CID 131791437) has the molecular formula C75H146O17P2 and a molecular weight of 1381.92 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate
• PubChem CID: 131791437
• Molecular Formula: C75H146O17P2
• Molecular Weight: 1381.92 g/mol
• Exact Mass: 1381.00
• IUPAC Name: [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 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)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C
• InChI: InChI=1S/C75H146O17P2/c1-9-68(8)54-46-38-33-34-40-48-56-73(78)86-62-71(92-75(80)58-50-42-32-26-29-37-45-53-67(6)7)64-90-94(83,84)88-60-69(76)59-87-93(81,82)89-63-70(91-74(79)57-49-41-31-25-21-17-13-11-15-19-23-28-36-44-52-66(4)5)61-85-72(77)55-47-39-30-24-20-16-12-10-14-18-22-27-35-43-51-65(2)3/h65-71,76H,9-64H2,1-8H3,(H,81,82)(H,83,84)/t68?,69-,70-,71-/m1/s1
• InChIKey: SFHPIBKFOPQJQN-VJMMPQDESA-N
• XLogP: 21.65
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 72
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1381.92
LogP ≤ 5	21.65
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)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate (CID 131791437) is [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 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)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate?

The InChIKey is SFHPIBKFOPQJQN-VJMMPQDESA-N. The full InChI is InChI=1S/C75H146O17P2/c1-9-68(8)54-46-38-33-34-40-48-56-73(78)86-62-71(92-75(80)58-50-42-32-26-29-37-45-53-67(6)7)64-90-94(83,84)88-60-69(76)59-87-93(81,82)89-63-70(91-74(79)57-49-41-31-25-21-17-13-11-15-19-23-28-36-44-52-66(4)5)61-85-72(77)55-47-39-30-24-20-16-12-10-14-18-22-27-35-43-51-65(2)3/h65-71,76H,9-64H2,1-8H3,(H,81,82)(H,83,84)/t68?,69-,70-,71-/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate?

[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate has a molecular weight of 1381.92 g/mol, XLogP of 21.65, 72 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate is sourced from PubChem (CID 131791437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).