[(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate

C72H140O17P2 — CID 131793038

About [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate

[(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate (PubChem CID 131793038) has the molecular formula C72H140O17P2 and a molecular weight of 1339.84 g/mol. Its IUPAC name is [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate
• PubChem CID: 131793038
• Molecular Formula: C72H140O17P2
• Molecular Weight: 1339.84 g/mol
• Exact Mass: 1338.96
• IUPAC Name: [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate
• SMILES: CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
• InChI: InChI=1S/C72H140O17P2/c1-62(2)48-40-32-24-20-17-15-13-11-9-10-12-14-16-18-22-26-36-44-52-69(74)82-58-67(88-71(76)54-46-38-27-23-19-21-25-33-41-49-63(3)4)60-86-90(78,79)84-56-66(73)57-85-91(80,81)87-61-68(89-72(77)55-47-39-31-29-35-43-51-65(7)8)59-83-70(75)53-45-37-30-28-34-42-50-64(5)6/h62-68,73H,9-61H2,1-8H3,(H,78,79)(H,80,81)/t66-,67-,68-/m1/s1
• InChIKey: IRLDGIYINKGVJR-ODOYRBSSSA-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-[[(2R)-3-[[(2R)-2,3-bis(10-methylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate?

The IUPAC name of [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate (CID 131793038) is [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate.

What is the SMILES notation for [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate?

The canonical SMILES for [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate is CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate?

The InChIKey is IRLDGIYINKGVJR-ODOYRBSSSA-N. The full InChI is InChI=1S/C72H140O17P2/c1-62(2)48-40-32-24-20-17-15-13-11-9-10-12-14-16-18-22-26-36-44-52-69(74)82-58-67(88-71(76)54-46-38-27-23-19-21-25-33-41-49-63(3)4)60-86-90(78,79)84-56-66(73)57-85-91(80,81)87-61-68(89-72(77)55-47-39-31-29-35-43-51-65(7)8)59-83-70(75)53-45-37-30-28-34-42-50-64(5)6/h62-68,73H,9-61H2,1-8H3,(H,78,79)(H,80,81)/t66-,67-,68-/m1/s1.

What are the key properties of [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate?

[(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 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)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate is sourced from PubChem (CID 131793038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).