[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate

C77H150O17P2 — CID 131795576

About [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate

[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate (PubChem CID 131795576) has the molecular formula C77H150O17P2 and a molecular weight of 1409.98 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate
• PubChem CID: 131795576
• Molecular Formula: C77H150O17P2
• Molecular Weight: 1409.98 g/mol
• Exact Mass: 1409.03
• IUPAC Name: [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate
• SMILES: CC(C)CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C77H150O17P2/c1-67(2)53-45-37-29-23-18-14-11-9-10-12-16-20-26-33-43-51-59-77(82)94-73(64-88-75(80)58-50-42-36-35-40-48-56-70(7)8)66-92-96(85,86)90-62-71(78)61-89-95(83,84)91-65-72(63-87-74(79)57-49-41-32-28-22-25-31-39-47-55-69(5)6)93-76(81)60-52-44-34-27-21-17-13-15-19-24-30-38-46-54-68(3)4/h67-73,78H,9-66H2,1-8H3,(H,83,84)(H,85,86)/t71?,72-,73-/m1/s1
• InChIKey: KGWWJIPHDSBAGM-PZJXYAHLSA-N
• XLogP: 22.43
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 74
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1409.98
LogP ≤ 5	22.43
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)-2-(17-methyloctadecanoyloxy)-3-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate (CID 131795576) is [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate is CC(C)CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate?

The InChIKey is KGWWJIPHDSBAGM-PZJXYAHLSA-N. The full InChI is InChI=1S/C77H150O17P2/c1-67(2)53-45-37-29-23-18-14-11-9-10-12-16-20-26-33-43-51-59-77(82)94-73(64-88-75(80)58-50-42-36-35-40-48-56-70(7)8)66-92-96(85,86)90-62-71(78)61-89-95(83,84)91-65-72(63-87-74(79)57-49-41-32-28-22-25-31-39-47-55-69(5)6)93-76(81)60-52-44-34-27-21-17-13-15-19-24-30-38-46-54-68(3)4/h67-73,78H,9-66H2,1-8H3,(H,83,84)(H,85,86)/t71?,72-,73-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate?

[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate has a molecular weight of 1409.98 g/mol, XLogP of 22.43, 74 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)-2-(17-methyloctadecanoyloxy)-3-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate is sourced from PubChem (CID 131795576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).