[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate

C74H144O17P2 — CID 131791695

About [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate

[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate (PubChem CID 131791695) has the molecular formula C74H144O17P2 and a molecular weight of 1367.90 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate
• PubChem CID: 131791695
• Molecular Formula: C74H144O17P2
• Molecular Weight: 1367.90 g/mol
• Exact Mass: 1366.99
• IUPAC Name: [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate
• SMILES: CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
• InChI: InChI=1S/C74H144O17P2/c1-9-67(8)53-45-37-32-33-41-49-57-74(79)91-70(61-85-72(77)55-47-39-31-25-28-36-44-52-66(6)7)63-89-93(82,83)87-59-68(75)58-86-92(80,81)88-62-69(90-73(78)56-48-40-30-24-20-22-27-35-43-51-65(4)5)60-84-71(76)54-46-38-29-23-19-17-15-13-11-10-12-14-16-18-21-26-34-42-50-64(2)3/h64-70,75H,9-63H2,1-8H3,(H,80,81)(H,82,83)/t67?,68?,69-,70-/m1/s1
• InChIKey: VKRIUSWTXCNHDD-JURSQTESSA-N
• XLogP: 21.26
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 71
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.90
LogP ≤ 5	21.26
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-[2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate?

The IUPAC name of [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate (CID 131791695) is [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate?

The canonical SMILES for [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate is CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate?

The InChIKey is VKRIUSWTXCNHDD-JURSQTESSA-N. The full InChI is InChI=1S/C74H144O17P2/c1-9-67(8)53-45-37-32-33-41-49-57-74(79)91-70(61-85-72(77)55-47-39-31-25-28-36-44-52-66(6)7)63-89-93(82,83)87-59-68(75)58-86-92(80,81)88-62-69(90-73(78)56-48-40-30-24-20-22-27-35-43-51-65(4)5)60-84-71(76)54-46-38-29-23-19-17-15-13-11-10-12-14-16-18-21-26-34-42-50-64(2)3/h64-70,75H,9-63H2,1-8H3,(H,80,81)(H,82,83)/t67?,68?,69-,70-/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate?

[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate has a molecular weight of 1367.90 g/mol, XLogP of 21.26, 71 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate is sourced from PubChem (CID 131791695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).