[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 18-methylicosanoate

C72H140O17P2 — CID 131785916

About [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 18-methylicosanoate

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 18-methylicosanoate (PubChem CID 131785916) has the molecular formula C72H140O17P2 and a molecular weight of 1339.84 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 18-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 18-methylicosanoate
• PubChem CID: 131785916
• Molecular Formula: C72H140O17P2
• Molecular Weight: 1339.84 g/mol
• Exact Mass: 1338.96
• IUPAC Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 18-methylicosanoate
• SMILES: CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C
• InChI: InChI=1S/C72H140O17P2/c1-9-64(7)50-42-34-26-20-15-13-11-12-14-16-21-27-36-44-52-69(74)82-58-67(89-72(77)55-47-39-29-23-25-33-41-49-63(5)6)60-86-90(78,79)84-56-66(73)57-85-91(80,81)87-61-68(59-83-70(75)53-45-37-31-30-35-43-51-65(8)10-2)88-71(76)54-46-38-28-22-18-17-19-24-32-40-48-62(3)4/h62-68,73H,9-61H2,1-8H3,(H,78,79)(H,80,81)/t64?,65?,66-,67-,68-/m1/s1
• InChIKey: PFVHZPJOKGHRNQ-IZFXDSFASA-N
• XLogP: 20.48
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 69
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.84
LogP ≤ 5	20.48
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-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 18-methylicosanoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 18-methylicosanoate (CID 131785916) is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 18-methylicosanoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 18-methylicosanoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 18-methylicosanoate is CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 18-methylicosanoate?

The InChIKey is PFVHZPJOKGHRNQ-IZFXDSFASA-N. The full InChI is InChI=1S/C72H140O17P2/c1-9-64(7)50-42-34-26-20-15-13-11-12-14-16-21-27-36-44-52-69(74)82-58-67(89-72(77)55-47-39-29-23-25-33-41-49-63(5)6)60-86-90(78,79)84-56-66(73)57-85-91(80,81)87-61-68(59-83-70(75)53-45-37-31-30-35-43-51-65(8)10-2)88-71(76)54-46-38-28-22-18-17-19-24-32-40-48-62(3)4/h62-68,73H,9-61H2,1-8H3,(H,78,79)(H,80,81)/t64?,65?,66-,67-,68-/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 18-methylicosanoate?

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 18-methylicosanoate has a molecular weight of 1339.84 g/mol, XLogP of 20.48, 69 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 18-methylicosanoate is sourced from PubChem (CID 131785916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).