[(2R)-1-heptadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate

C77H150O17P2 — CID 156945005

About [(2R)-1-heptadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate

[(2R)-1-heptadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate (PubChem CID 156945005) has the molecular formula C77H150O17P2 and a molecular weight of 1409.98 g/mol. Its IUPAC name is [(2R)-1-heptadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [(2R)-1-heptadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate
• PubChem CID: 156945005
• Molecular Formula: C77H150O17P2
• Molecular Weight: 1409.98 g/mol
• Exact Mass: 1409.03
• IUPAC Name: [(2R)-1-heptadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)CC
• InChI: InChI=1S/C77H150O17P2/c1-6-10-13-16-19-22-25-27-29-30-31-32-33-35-38-41-47-52-57-62-76(81)93-72(66-88-75(80)61-56-51-46-40-37-34-28-26-23-20-17-14-11-7-2)68-91-95(83,84)89-64-71(78)65-90-96(85,86)92-69-73(67-87-74(79)60-55-50-45-39-36-24-21-18-15-12-8-3)94-77(82)63-58-53-48-43-42-44-49-54-59-70(5)9-4/h70-73,78H,6-69H2,1-5H3,(H,83,84)(H,85,86)/t70?,71-,72-,73-/m1/s1
• InChIKey: CFOCBXBQSYHNKW-JBVOCFLYSA-N
• XLogP: 22.87
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 77
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1409.98
LogP ≤ 5	22.87
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-heptadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate?

The IUPAC name of [(2R)-1-heptadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate (CID 156945005) is [(2R)-1-heptadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate.

What is the SMILES notation for [(2R)-1-heptadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate?

The canonical SMILES for [(2R)-1-heptadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-1-heptadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate?

The InChIKey is CFOCBXBQSYHNKW-JBVOCFLYSA-N. The full InChI is InChI=1S/C77H150O17P2/c1-6-10-13-16-19-22-25-27-29-30-31-32-33-35-38-41-47-52-57-62-76(81)93-72(66-88-75(80)61-56-51-46-40-37-34-28-26-23-20-17-14-11-7-2)68-91-95(83,84)89-64-71(78)65-90-96(85,86)92-69-73(67-87-74(79)60-55-50-45-39-36-24-21-18-15-12-8-3)94-77(82)63-58-53-48-43-42-44-49-54-59-70(5)9-4/h70-73,78H,6-69H2,1-5H3,(H,83,84)(H,85,86)/t70?,71-,72-,73-/m1/s1.

What are the key properties of [(2R)-1-heptadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate?

[(2R)-1-heptadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate has a molecular weight of 1409.98 g/mol, XLogP of 22.87, 77 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-heptadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate is sourced from PubChem (CID 156945005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).