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

C86H168O17P2 — CID 156955382

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

[(2R)-1-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-nonadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate (PubChem CID 156955382) has the molecular formula C86H168O17P2 and a molecular weight of 1536.22 g/mol. Its IUPAC name is [(2R)-1-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-nonadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [(2R)-1-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-nonadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate
• PubChem CID: 156955382
• Molecular Formula: C86H168O17P2
• Molecular Weight: 1536.22 g/mol
• Exact Mass: 1535.18
• IUPAC Name: [(2R)-1-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-nonadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C86H168O17P2/c1-6-10-13-16-19-22-25-28-31-34-36-38-41-44-47-50-57-62-67-72-85(90)102-81(75-96-83(88)69-64-59-54-48-45-42-40-37-35-32-29-26-23-20-17-14-11-7-2)77-100-104(92,93)98-73-80(87)74-99-105(94,95)101-78-82(76-97-84(89)70-65-60-55-52-51-53-58-63-68-79(5)9-4)103-86(91)71-66-61-56-49-46-43-39-33-30-27-24-21-18-15-12-8-3/h79-82,87H,6-78H2,1-5H3,(H,92,93)(H,94,95)/t79?,80-,81-,82-/m1/s1
• InChIKey: SQNOVLSLMIYSOM-VSSBLSBASA-N
• XLogP: 26.38
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 86
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1536.22
LogP ≤ 5	26.38
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-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-nonadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate?

The IUPAC name of [(2R)-1-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-nonadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate (CID 156955382) is [(2R)-1-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-nonadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate.

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

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

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

The InChIKey is SQNOVLSLMIYSOM-VSSBLSBASA-N. The full InChI is InChI=1S/C86H168O17P2/c1-6-10-13-16-19-22-25-28-31-34-36-38-41-44-47-50-57-62-67-72-85(90)102-81(75-96-83(88)69-64-59-54-48-45-42-40-37-35-32-29-26-23-20-17-14-11-7-2)77-100-104(92,93)98-73-80(87)74-99-105(94,95)101-78-82(76-97-84(89)70-65-60-55-52-51-53-58-63-68-79(5)9-4)103-86(91)71-66-61-56-49-46-43-39-33-30-27-24-21-18-15-12-8-3/h79-82,87H,6-78H2,1-5H3,(H,92,93)(H,94,95)/t79?,80-,81-,82-/m1/s1.

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

[(2R)-1-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-nonadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate has a molecular weight of 1536.22 g/mol, XLogP of 26.38, 86 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-nonadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate is sourced from PubChem (CID 156955382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).