[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate

C44H79O12P — CID 156975060

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate (PubChem CID 156975060) has the molecular formula C44H79O12P and a molecular weight of 831.08 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
• PubChem CID: 156975060
• Molecular Formula: C44H79O12P
• Molecular Weight: 831.08 g/mol
• Exact Mass: 830.53
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
• SMILES: CCCCC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C44H79O12P/c1-4-5-6-7-17-22-28-39(46)29-23-19-20-24-30-40(47)31-26-33-44(50)56-42(37-55-57(51,52)54-35-41(48)34-45)36-53-43(49)32-25-18-15-13-11-9-8-10-12-14-16-21-27-38(2)3/h17,19-20,22-24,29-30,38-42,45-48H,4-16,18,21,25-28,31-37H2,1-3H3,(H,51,52)/b20-19+,22-17-,29-23+,30-24-/t39-,40-,41-,42+/m0/s1
• InChIKey: NWXPDXGNQSOVPV-LQBQLLCYSA-N
• XLogP: 9.13
• TPSA: 189.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.08
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate (CID 156975060) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate is CCCCC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The InChIKey is NWXPDXGNQSOVPV-LQBQLLCYSA-N. The full InChI is InChI=1S/C44H79O12P/c1-4-5-6-7-17-22-28-39(46)29-23-19-20-24-30-40(47)31-26-33-44(50)56-42(37-55-57(51,52)54-35-41(48)34-45)36-53-43(49)32-25-18-15-13-11-9-8-10-12-14-16-21-27-38(2)3/h17,19-20,22-24,29-30,38-42,45-48H,4-16,18,21,25-28,31-37H2,1-3H3,(H,51,52)/b20-19+,22-17-,29-23+,30-24-/t39-,40-,41-,42+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate has a molecular weight of 831.08 g/mol, XLogP of 9.13, 39 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate is sourced from PubChem (CID 156975060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).