[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] docosanoate

C46H85O10P — CID 134766207

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] docosanoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] docosanoate (PubChem CID 134766207) has the molecular formula C46H85O10P and a molecular weight of 829.15 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] docosanoate
• PubChem CID: 134766207
• Molecular Formula: C46H85O10P
• Molecular Weight: 829.15 g/mol
• Exact Mass: 828.59
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] docosanoate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C46H85O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,43-44,47-48H,3-5,7,9-11,13,15-17,19-22,24-42H2,1-2H3,(H,51,52)/b8-6+,14-12+,23-18+/t43-,44+/m0/s1
• InChIKey: SDOIPQSUVFAWAT-DSTYCNLSSA-N
• XLogP: 12.34
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 43
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.15
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] docosanoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] docosanoate (CID 134766207) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] docosanoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] docosanoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] docosanoate is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] docosanoate?

The InChIKey is SDOIPQSUVFAWAT-DSTYCNLSSA-N. The full InChI is InChI=1S/C46H85O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,43-44,47-48H,3-5,7,9-11,13,15-17,19-22,24-42H2,1-2H3,(H,51,52)/b8-6+,14-12+,23-18+/t43-,44+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] docosanoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] docosanoate has a molecular weight of 829.15 g/mol, XLogP of 12.34, 43 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] docosanoate is sourced from PubChem (CID 134766207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).