[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate

C72H140O17P2 — CID 131790735

About [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate (PubChem CID 131790735) has the molecular formula C72H140O17P2 and a molecular weight of 1339.84 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate
• PubChem CID: 131790735
• Molecular Formula: C72H140O17P2
• Molecular Weight: 1339.84 g/mol
• Exact Mass: 1338.96
• IUPAC Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate
• SMILES: CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C72H140O17P2/c1-9-64(7)50-42-34-28-30-36-44-52-69(74)82-58-67(88-71(76)54-46-38-26-22-20-18-16-14-12-11-13-15-17-19-21-24-32-40-48-62(3)4)60-86-90(78,79)84-56-66(73)57-85-91(80,81)87-61-68(89-72(77)55-47-39-27-23-25-33-41-49-63(5)6)59-83-70(75)53-45-37-31-29-35-43-51-65(8)10-2/h62-68,73H,9-61H2,1-8H3,(H,78,79)(H,80,81)/t64?,65?,66-,67-,68-/m1/s1
• InChIKey: KTCIFCWLQVDUPM-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)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate (CID 131790735) is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate is CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate?

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

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate 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)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate is sourced from PubChem (CID 131790735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).