[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

C46H75O11P — CID 156973359

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (PubChem CID 156973359) has the molecular formula C46H75O11P and a molecular weight of 835.07 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• PubChem CID: 156973359
• Molecular Formula: C46H75O11P
• Molecular Weight: 835.07 g/mol
• Exact Mass: 834.50
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CC1OC1CCCCC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C46H75O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-25-28-32-36-46(50)56-42(40-55-58(51,52)54-38-41(48)37-47)39-53-45(49)35-31-27-24-21-19-18-20-23-26-30-34-44-43(57-44)33-29-6-4-2/h5,7,9-10,12-13,15-16,18,20-21,24,26,30,41-44,47-48H,3-4,6,8,11,14,17,19,22-23,25,27-29,31-40H2,1-2H3,(H,51,52)/b7-5-,10-9-,13-12-,16-15-,20-18-,24-21-,30-26-/t41-,42+,43?,44?/m0/s1
• InChIKey: NXKDHUZANKJNSR-QTZGDXCBSA-N
• XLogP: 10.43
• TPSA: 161.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.07
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (CID 156973359) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CC1OC1CCCCC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The InChIKey is NXKDHUZANKJNSR-QTZGDXCBSA-N. The full InChI is InChI=1S/C46H75O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-25-28-32-36-46(50)56-42(40-55-58(51,52)54-38-41(48)37-47)39-53-45(49)35-31-27-24-21-19-18-20-23-26-30-34-44-43(57-44)33-29-6-4-2/h5,7,9-10,12-13,15-16,18,20-21,24,26,30,41-44,47-48H,3-4,6,8,11,14,17,19,22-23,25,27-29,31-40H2,1-2H3,(H,51,52)/b7-5-,10-9-,13-12-,16-15-,20-18-,24-21-,30-26-/t41-,42+,43?,44?/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate has a molecular weight of 835.07 g/mol, XLogP of 10.43, 38 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 156973359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).