[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(17-methyloctadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 17-methyloctadecanoate

C78H152O17P2 — CID 131783066

About [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(17-methyloctadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 17-methyloctadecanoate

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(17-methyloctadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 17-methyloctadecanoate (PubChem CID 131783066) has the molecular formula C78H152O17P2 and a molecular weight of 1424.00 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(17-methyloctadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 17-methyloctadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(17-methyloctadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 17-methyloctadecanoate
• PubChem CID: 131783066
• Molecular Formula: C78H152O17P2
• Molecular Weight: 1424.00 g/mol
• Exact Mass: 1423.05
• IUPAC Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(17-methyloctadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 17-methyloctadecanoate
• SMILES: CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C78H152O17P2/c1-9-71(8)57-49-41-36-37-43-51-59-76(81)89-65-74(95-78(83)61-53-45-35-29-23-15-11-13-19-25-31-39-47-55-69(4)5)67-93-97(86,87)91-63-72(79)62-90-96(84,85)92-66-73(64-88-75(80)58-50-42-33-27-21-17-16-20-26-32-40-48-56-70(6)7)94-77(82)60-52-44-34-28-22-14-10-12-18-24-30-38-46-54-68(2)3/h68-74,79H,9-67H2,1-8H3,(H,84,85)(H,86,87)/t71?,72-,73-,74-/m1/s1
• InChIKey: QTCPZPGCUGVWEU-XMCIFKCVSA-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)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(17-methyloctadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 17-methyloctadecanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(17-methyloctadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 17-methyloctadecanoate (CID 131783066) is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(17-methyloctadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 17-methyloctadecanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(17-methyloctadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 17-methyloctadecanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(17-methyloctadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 17-methyloctadecanoate is CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(17-methyloctadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 17-methyloctadecanoate?

The InChIKey is QTCPZPGCUGVWEU-XMCIFKCVSA-N. The full InChI is InChI=1S/C78H152O17P2/c1-9-71(8)57-49-41-36-37-43-51-59-76(81)89-65-74(95-78(83)61-53-45-35-29-23-15-11-13-19-25-31-39-47-55-69(4)5)67-93-97(86,87)91-63-72(79)62-90-96(84,85)92-66-73(64-88-75(80)58-50-42-33-27-21-17-16-20-26-32-40-48-56-70(6)7)94-77(82)60-52-44-34-28-22-14-10-12-18-24-30-38-46-54-68(2)3/h68-74,79H,9-67H2,1-8H3,(H,84,85)(H,86,87)/t71?,72-,73-,74-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(17-methyloctadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 17-methyloctadecanoate?

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(17-methyloctadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 17-methyloctadecanoate 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)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(17-methyloctadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 17-methyloctadecanoate is sourced from PubChem (CID 131783066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).