[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 20-methylhenicosanoate

C74H144O17P2 — CID 131780584

About [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 20-methylhenicosanoate

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 20-methylhenicosanoate (PubChem CID 131780584) has the molecular formula C74H144O17P2 and a molecular weight of 1367.90 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 20-methylhenicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 20-methylhenicosanoate
• PubChem CID: 131780584
• Molecular Formula: C74H144O17P2
• Molecular Weight: 1367.90 g/mol
• Exact Mass: 1366.99
• IUPAC Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 20-methylhenicosanoate
• SMILES: CCC(C)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
• InChI: InChI=1S/C74H144O17P2/c1-9-66(7)52-44-36-28-24-25-29-38-46-54-71(76)84-60-69(90-74(79)57-49-41-31-23-19-21-27-35-43-51-65(5)6)62-88-92(80,81)86-58-68(75)59-87-93(82,83)89-63-70(61-85-72(77)55-47-39-33-32-37-45-53-67(8)10-2)91-73(78)56-48-40-30-22-18-16-14-12-11-13-15-17-20-26-34-42-50-64(3)4/h64-70,75H,9-63H2,1-8H3,(H,80,81)(H,82,83)/t66?,67?,68-,69-,70-/m1/s1
• InChIKey: MYDLEVHXAQDVEE-NDUGWDHISA-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)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 20-methylhenicosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 20-methylhenicosanoate (CID 131780584) is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 20-methylhenicosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 20-methylhenicosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 20-methylhenicosanoate is CCC(C)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 20-methylhenicosanoate?

The InChIKey is MYDLEVHXAQDVEE-NDUGWDHISA-N. The full InChI is InChI=1S/C74H144O17P2/c1-9-66(7)52-44-36-28-24-25-29-38-46-54-71(76)84-60-69(90-74(79)57-49-41-31-23-19-21-27-35-43-51-65(5)6)62-88-92(80,81)86-58-68(75)59-87-93(82,83)89-63-70(61-85-72(77)55-47-39-33-32-37-45-53-67(8)10-2)91-73(78)56-48-40-30-22-18-16-14-12-11-13-15-17-20-26-34-42-50-64(3)4/h64-70,75H,9-63H2,1-8H3,(H,80,81)(H,82,83)/t66?,67?,68-,69-,70-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 20-methylhenicosanoate?

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 20-methylhenicosanoate 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)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 20-methylhenicosanoate is sourced from PubChem (CID 131780584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).