[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-nonadecanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate

C86H168O17P2 — CID 156952745

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-nonadecanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-nonadecanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate (PubChem CID 156952745) has the molecular formula C86H168O17P2 and a molecular weight of 1536.22 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-nonadecanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-nonadecanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate
• PubChem CID: 156952745
• Molecular Formula: C86H168O17P2
• Molecular Weight: 1536.22 g/mol
• Exact Mass: 1535.18
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-nonadecanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C86H168O17P2/c1-5-9-13-17-21-25-29-33-36-39-40-41-43-46-49-53-57-61-65-69-73-86(91)103-82(77-97-84(89)71-67-63-59-55-51-47-45-42-37-34-30-26-22-18-14-10-6-2)79-101-105(94,95)99-75-80(87)74-98-104(92,93)100-78-81(76-96-83(88)70-66-62-58-54-50-32-28-24-20-16-12-8-4)102-85(90)72-68-64-60-56-52-48-44-38-35-31-27-23-19-15-11-7-3/h80-82,87H,5-79H2,1-4H3,(H,92,93)(H,94,95)/t80-,81+,82+/m0/s1
• InChIKey: VYNYSROAZVZJIJ-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-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-nonadecanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-nonadecanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate (CID 156952745) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-nonadecanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-nonadecanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-nonadecanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate is CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-nonadecanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate?

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

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-nonadecanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate 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-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-nonadecanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate is sourced from PubChem (CID 156952745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).