[(2R)-1-henicosanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate

C86H168O17P2 — CID 156921500

About [(2R)-1-henicosanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate

[(2R)-1-henicosanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate (PubChem CID 156921500) has the molecular formula C86H168O17P2 and a molecular weight of 1536.22 g/mol. Its IUPAC name is [(2R)-1-henicosanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate.

Molecular Properties

• Compound Name: [(2R)-1-henicosanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate
• PubChem CID: 156921500
• Molecular Formula: C86H168O17P2
• Molecular Weight: 1536.22 g/mol
• Exact Mass: 1535.18
• IUPAC Name: [(2R)-1-henicosanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C86H168O17P2/c1-5-9-13-17-21-25-28-31-34-37-39-40-41-42-45-48-51-54-57-61-65-69-73-86(91)103-82(77-97-84(89)71-67-63-59-55-52-49-46-44-38-35-32-29-26-22-18-14-10-6-2)79-101-105(94,95)99-75-80(87)74-98-104(92,93)100-78-81(76-96-83(88)70-66-62-58-24-20-16-12-8-4)102-85(90)72-68-64-60-56-53-50-47-43-36-33-30-27-23-19-15-11-7-3/h80-82,87H,5-79H2,1-4H3,(H,92,93)(H,94,95)/t80-,81+,82+/m0/s1
• InChIKey: LXRVYIBFHPUBND-VUBJZNENSA-N
• XLogP: 26.52
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 87
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1536.22
LogP ≤ 5	26.52
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-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate?

The IUPAC name of [(2R)-1-henicosanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate (CID 156921500) is [(2R)-1-henicosanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate.

What is the SMILES notation for [(2R)-1-henicosanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate?

The canonical SMILES for [(2R)-1-henicosanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-henicosanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate?

The InChIKey is LXRVYIBFHPUBND-VUBJZNENSA-N. The full InChI is InChI=1S/C86H168O17P2/c1-5-9-13-17-21-25-28-31-34-37-39-40-41-42-45-48-51-54-57-61-65-69-73-86(91)103-82(77-97-84(89)71-67-63-59-55-52-49-46-44-38-35-32-29-26-22-18-14-10-6-2)79-101-105(94,95)99-75-80(87)74-98-104(92,93)100-78-81(76-96-83(88)70-66-62-58-24-20-16-12-8-4)102-85(90)72-68-64-60-56-53-50-47-43-36-33-30-27-23-19-15-11-7-3/h80-82,87H,5-79H2,1-4H3,(H,92,93)(H,94,95)/t80-,81+,82+/m0/s1.

What are the key properties of [(2R)-1-henicosanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate?

[(2R)-1-henicosanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate has a molecular weight of 1536.22 g/mol, XLogP of 26.52, 87 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-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate is sourced from PubChem (CID 156921500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).