[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] 19-methylicosanoate

C78H152O17P2 — CID 131787985

About [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] 19-methylicosanoate

[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] 19-methylicosanoate (PubChem CID 131787985) has the molecular formula C78H152O17P2 and a molecular weight of 1424.00 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] 19-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] 19-methylicosanoate
• PubChem CID: 131787985
• Molecular Formula: C78H152O17P2
• Molecular Weight: 1424.00 g/mol
• Exact Mass: 1423.05
• IUPAC Name: [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] 19-methylicosanoate
• SMILES: CC(C)CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C78H152O17P2/c1-68(2)54-46-38-30-24-18-13-10-9-11-15-21-27-33-42-50-58-75(80)88-64-73(94-78(83)61-53-45-35-29-23-17-20-26-32-40-48-56-70(5)6)66-92-96(84,85)90-62-72(79)63-91-97(86,87)93-67-74(65-89-76(81)59-51-43-37-36-41-49-57-71(7)8)95-77(82)60-52-44-34-28-22-16-12-14-19-25-31-39-47-55-69(3)4/h68-74,79H,9-67H2,1-8H3,(H,84,85)(H,86,87)/t72-,73-,74-/m1/s1
• InChIKey: HNOJOPPCTSGCBR-FXCIZWNUSA-N
• XLogP: 22.82
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 75
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1424.00
LogP ≤ 5	22.82
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-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] 19-methylicosanoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] 19-methylicosanoate (CID 131787985) is [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] 19-methylicosanoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] 19-methylicosanoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] 19-methylicosanoate is CC(C)CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] 19-methylicosanoate?

The InChIKey is HNOJOPPCTSGCBR-FXCIZWNUSA-N. The full InChI is InChI=1S/C78H152O17P2/c1-68(2)54-46-38-30-24-18-13-10-9-11-15-21-27-33-42-50-58-75(80)88-64-73(94-78(83)61-53-45-35-29-23-17-20-26-32-40-48-56-70(5)6)66-92-96(84,85)90-62-72(79)63-91-97(86,87)93-67-74(65-89-76(81)59-51-43-37-36-41-49-57-71(7)8)95-77(82)60-52-44-34-28-22-16-12-14-19-25-31-39-47-55-69(3)4/h68-74,79H,9-67H2,1-8H3,(H,84,85)(H,86,87)/t72-,73-,74-/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] 19-methylicosanoate?

[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] 19-methylicosanoate has a molecular weight of 1424.00 g/mol, XLogP of 22.82, 75 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] 19-methylicosanoate is sourced from PubChem (CID 131787985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).