[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] 18-methylnonadecanoate

C68H132O17P2 — CID 131796545

About [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] 18-methylnonadecanoate

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] 18-methylnonadecanoate (PubChem CID 131796545) has the molecular formula C68H132O17P2 and a molecular weight of 1283.73 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] 18-methylnonadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] 18-methylnonadecanoate
• PubChem CID: 131796545
• Molecular Formula: C68H132O17P2
• Molecular Weight: 1283.73 g/mol
• Exact Mass: 1282.89
• IUPAC Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)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)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C
• InChI: InChI=1S/C68H132O17P2/c1-9-61(8)47-39-31-25-27-33-41-49-66(71)79-55-64(85-68(73)51-43-35-26-24-30-38-46-60(6)7)57-83-87(76,77)81-53-62(69)52-80-86(74,75)82-56-63(54-78-65(70)48-40-32-22-19-18-21-29-37-45-59(4)5)84-67(72)50-42-34-23-17-15-13-11-10-12-14-16-20-28-36-44-58(2)3/h58-64,69H,9-57H2,1-8H3,(H,74,75)(H,76,77)/t61?,62-,63-,64-/m1/s1
• InChIKey: PAVXUIBISFNSRW-QFLSEQQCSA-N
• XLogP: 18.92
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 65
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.73
LogP ≤ 5	18.92
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)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] 18-methylnonadecanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] 18-methylnonadecanoate (CID 131796545) is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] 18-methylnonadecanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] 18-methylnonadecanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)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)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] 18-methylnonadecanoate?

The InChIKey is PAVXUIBISFNSRW-QFLSEQQCSA-N. The full InChI is InChI=1S/C68H132O17P2/c1-9-61(8)47-39-31-25-27-33-41-49-66(71)79-55-64(85-68(73)51-43-35-26-24-30-38-46-60(6)7)57-83-87(76,77)81-53-62(69)52-80-86(74,75)82-56-63(54-78-65(70)48-40-32-22-19-18-21-29-37-45-59(4)5)84-67(72)50-42-34-23-17-15-13-11-10-12-14-16-20-28-36-44-58(2)3/h58-64,69H,9-57H2,1-8H3,(H,74,75)(H,76,77)/t61?,62-,63-,64-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] 18-methylnonadecanoate?

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] 18-methylnonadecanoate has a molecular weight of 1283.73 g/mol, XLogP of 18.92, 65 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)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] 18-methylnonadecanoate is sourced from PubChem (CID 131796545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).