[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (E)-docos-13-enoate

C₄₆H₈₃O₁₀P — CID 134719830

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (E)-docos-13-enoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (E)-docos-13-enoate (PubChem CID 134719830) has the molecular formula C₄₆H₈₃O₁₀P and a molecular weight of 827.13 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (E)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (E)-docos-13-enoate
• PubChem CID: 134719830
• Molecular Formula: C₄₆H₈₃O₁₀P
• Molecular Weight: 827.13 g/mol
• Exact Mass: 826.57
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (E)-docos-13-enoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C46H83O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,17-19,23,27,29,43-44,47-48H,3-11,13,15-16,20-22,24-26,28,30-42H2,1-2H3,(H,51,52)/b14-12+,19-17+,23-18+,29-27+/t43-,44+/m0/s1
• InChIKey: AWVVOQWGCXNMAN-GNXXMMLASA-N
• XLogP: 12.12
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.13
LogP ≤ 5	12.12
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)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (E)-docos-13-enoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (E)-docos-13-enoate (CID 134719830) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (E)-docos-13-enoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (E)-docos-13-enoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (E)-docos-13-enoate is CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (E)-docos-13-enoate?

The InChIKey is AWVVOQWGCXNMAN-GNXXMMLASA-N. The full InChI is InChI=1S/C46H83O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,17-19,23,27,29,43-44,47-48H,3-11,13,15-16,20-22,24-26,28,30-42H2,1-2H3,(H,51,52)/b14-12+,19-17+,23-18+,29-27+/t43-,44+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (E)-docos-13-enoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (E)-docos-13-enoate has a molecular weight of 827.13 g/mol, XLogP of 12.12, 42 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (E)-docos-13-enoate is sourced from PubChem (CID 134719830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134719830 — identifiers, structure, computed properties (public domain)

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