[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate

C50H87O10P — CID 134730146

About [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate

[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate (PubChem CID 134730146) has the molecular formula C50H87O10P and a molecular weight of 879.21 g/mol. Its IUPAC name is [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate.

Molecular Properties

• Compound Name: [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate
• PubChem CID: 134730146
• Molecular Formula: C50H87O10P
• Molecular Weight: 879.21 g/mol
• Exact Mass: 878.60
• IUPAC Name: [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](O)CO
• InChI: InChI=1S/C50H87O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,18,26-28,33,35,47-48,51-52H,3-5,7,9,11,13,15,17,19-25,29-32,34,36-46H2,1-2H3,(H,55,56)/b8-6+,12-10+,16-14+,27-18+,28-26+,35-33+/t47-,48+/m1/s1
• InChIKey: FNHWEJQGIJCRSK-QFCVWJKHSA-N
• XLogP: 13.23
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 44
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.21
LogP ≤ 5	13.23
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate?

The IUPAC name of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate (CID 134730146) is [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate.

What is the SMILES notation for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate?

The canonical SMILES for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate is CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](O)CO.

What is the InChIKey of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate?

The InChIKey is FNHWEJQGIJCRSK-QFCVWJKHSA-N. The full InChI is InChI=1S/C50H87O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,18,26-28,33,35,47-48,51-52H,3-5,7,9,11,13,15,17,19-25,29-32,34,36-46H2,1-2H3,(H,55,56)/b8-6+,12-10+,16-14+,27-18+,28-26+,35-33+/t47-,48+/m1/s1.

What are the key properties of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate?

[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate has a molecular weight of 879.21 g/mol, XLogP of 13.23, 44 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate is sourced from PubChem (CID 134730146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).