[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 20-methylhenicosanoate

C76H148O17P2 — CID 131784792

About [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 20-methylhenicosanoate

[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 20-methylhenicosanoate (PubChem CID 131784792) has the molecular formula C76H148O17P2 and a molecular weight of 1395.95 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 20-methylhenicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
• PubChem CID: 131784792
• Molecular Formula: C76H148O17P2
• Molecular Weight: 1395.95 g/mol
• Exact Mass: 1395.02
• IUPAC Name: [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
• SMILES: CCC(C)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C76H148O17P2/c1-9-69(8)55-47-39-31-25-26-34-43-51-59-76(81)93-72(63-87-74(79)57-49-41-35-27-30-38-46-54-68(6)7)65-91-95(84,85)89-61-70(77)60-88-94(82,83)90-64-71(62-86-73(78)56-48-40-32-23-20-16-18-22-29-37-45-53-67(4)5)92-75(80)58-50-42-33-24-19-15-13-11-10-12-14-17-21-28-36-44-52-66(2)3/h66-72,77H,9-65H2,1-8H3,(H,82,83)(H,84,85)/t69?,70?,71-,72-/m1/s1
• InChIKey: BUYJQPZDYYRRLZ-ZIHUUWRSSA-N
• XLogP: 22.04
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 73
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1395.95
LogP ≤ 5	22.04
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-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 20-methylhenicosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 20-methylhenicosanoate (CID 131784792) is [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 20-methylhenicosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 20-methylhenicosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 20-methylhenicosanoate is CCC(C)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 20-methylhenicosanoate?

The InChIKey is BUYJQPZDYYRRLZ-ZIHUUWRSSA-N. The full InChI is InChI=1S/C76H148O17P2/c1-9-69(8)55-47-39-31-25-26-34-43-51-59-76(81)93-72(63-87-74(79)57-49-41-35-27-30-38-46-54-68(6)7)65-91-95(84,85)89-61-70(77)60-88-94(82,83)90-64-71(62-86-73(78)56-48-40-32-23-20-16-18-22-29-37-45-53-67(4)5)92-75(80)58-50-42-33-24-19-15-13-11-10-12-14-17-21-28-36-44-52-66(2)3/h66-72,77H,9-65H2,1-8H3,(H,82,83)(H,84,85)/t69?,70?,71-,72-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 20-methylhenicosanoate?

[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 20-methylhenicosanoate has a molecular weight of 1395.95 g/mol, XLogP of 22.04, 73 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 20-methylhenicosanoate is sourced from PubChem (CID 131784792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).