[(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] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C44H73O11P — CID 156972736

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] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[(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] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 156972736) has the molecular formula C44H73O11P and a molecular weight of 809.03 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] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

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] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• PubChem CID: 156972736
• Molecular Formula: C44H73O11P
• Molecular Weight: 809.03 g/mol
• Exact Mass: 808.49
• 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] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=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/C44H73O11P/c1-3-5-7-8-9-10-11-12-13-14-15-20-23-26-30-34-44(48)54-40(38-53-56(49,50)52-36-39(46)35-45)37-51-43(47)33-29-25-22-19-17-16-18-21-24-28-32-42-41(55-42)31-27-6-4-2/h5,7,9-10,12-13,16,18-19,22,24,28,39-42,45-46H,3-4,6,8,11,14-15,17,20-21,23,25-27,29-38H2,1-2H3,(H,49,50)/b7-5-,10-9-,13-12-,18-16-,22-19-,28-24-/t39-,40+,41?,42?/m0/s1
• InChIKey: QHBZDFDFCHKGHY-MMJQNSGDSA-N
• XLogP: 9.87
• TPSA: 161.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.03
LogP ≤ 5	9.87
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] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

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] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 156972736) 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] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

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] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

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] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=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] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The InChIKey is QHBZDFDFCHKGHY-MMJQNSGDSA-N. The full InChI is InChI=1S/C44H73O11P/c1-3-5-7-8-9-10-11-12-13-14-15-20-23-26-30-34-44(48)54-40(38-53-56(49,50)52-36-39(46)35-45)37-51-43(47)33-29-25-22-19-17-16-18-21-24-28-32-42-41(55-42)31-27-6-4-2/h5,7,9-10,12-13,16,18-19,22,24,28,39-42,45-46H,3-4,6,8,11,14-15,17,20-21,23,25-27,29-38H2,1-2H3,(H,49,50)/b7-5-,10-9-,13-12-,18-16-,22-19-,28-24-/t39-,40+,41?,42?/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] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

[(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] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 809.03 g/mol, XLogP of 9.87, 37 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] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 156972736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).