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

C41H73O12P — CID 156974022

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)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-(12-methyltetradecanoyloxy)propan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate (PubChem CID 156974022) has the molecular formula C41H73O12P and a molecular weight of 789.00 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)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-(12-methyltetradecanoyloxy)propan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
• PubChem CID: 156974022
• Molecular Formula: C41H73O12P
• Molecular Weight: 789.00 g/mol
• Exact Mass: 788.48
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)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)CCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C41H73O12P/c1-4-6-7-8-14-19-25-36(43)26-20-16-17-21-27-37(44)28-23-30-41(47)53-39(34-52-54(48,49)51-32-38(45)31-42)33-50-40(46)29-22-15-12-10-9-11-13-18-24-35(3)5-2/h14,16-17,19-21,26-27,35-39,42-45H,4-13,15,18,22-25,28-34H2,1-3H3,(H,48,49)/b17-16+,19-14-,26-20+,27-21-/t35?,36-,37-,38-,39+/m0/s1
• InChIKey: RTWUAIFFTYFYKI-DMRVNMBTSA-N
• XLogP: 7.96
• TPSA: 189.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.00
LogP ≤ 5	7.96
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-(12-methyltetradecanoyloxy)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-(12-methyltetradecanoyloxy)propan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate (CID 156974022) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)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-(12-methyltetradecanoyloxy)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-(12-methyltetradecanoyloxy)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)CCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)CO.

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

The InChIKey is RTWUAIFFTYFYKI-DMRVNMBTSA-N. The full InChI is InChI=1S/C41H73O12P/c1-4-6-7-8-14-19-25-36(43)26-20-16-17-21-27-37(44)28-23-30-41(47)53-39(34-52-54(48,49)51-32-38(45)31-42)33-50-40(46)29-22-15-12-10-9-11-13-18-24-35(3)5-2/h14,16-17,19-21,26-27,35-39,42-45H,4-13,15,18,22-25,28-34H2,1-3H3,(H,48,49)/b17-16+,19-14-,26-20+,27-21-/t35?,36-,37-,38-,39+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)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-(12-methyltetradecanoyloxy)propan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate has a molecular weight of 789.00 g/mol, XLogP of 7.96, 36 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-(12-methyltetradecanoyloxy)propan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate is sourced from PubChem (CID 156974022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).