[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate

C44H75O11P — CID 156974899

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate (PubChem CID 156974899) has the molecular formula C44H75O11P and a molecular weight of 811.05 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
• PubChem CID: 156974899
• Molecular Formula: C44H75O11P
• Molecular Weight: 811.05 g/mol
• Exact Mass: 810.50
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
• SMILES: CC/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C44H75O11P/c1-4-5-25-31-40(46)32-27-22-18-14-9-7-6-8-10-15-19-23-28-33-43(48)52-37-42(38-54-56(50,51)53-36-41(47)35-45)55-44(49)34-29-24-20-16-12-11-13-17-21-26-30-39(2)3/h5,7-10,18-19,22-23,25,27,32,39-42,45-47H,4,6,11-17,20-21,24,26,28-31,33-38H2,1-3H3,(H,50,51)/b9-7-,10-8-,22-18+,23-19-,25-5-,32-27+/t40?,41-,42+/m0/s1
• InChIKey: AEPVUXZWRWQCHA-ZVGRAQGHSA-N
• XLogP: 9.71
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.05
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	4
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate (CID 156974899) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate is CC/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

The InChIKey is AEPVUXZWRWQCHA-ZVGRAQGHSA-N. The full InChI is InChI=1S/C44H75O11P/c1-4-5-25-31-40(46)32-27-22-18-14-9-7-6-8-10-15-19-23-28-33-43(48)52-37-42(38-54-56(50,51)53-36-41(47)35-45)55-44(49)34-29-24-20-16-12-11-13-17-21-26-30-39(2)3/h5,7-10,18-19,22-23,25,27,32,39-42,45-47H,4,6,11-17,20-21,24,26,28-31,33-38H2,1-3H3,(H,50,51)/b9-7-,10-8-,22-18+,23-19-,25-5-,32-27+/t40?,41-,42+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate has a molecular weight of 811.05 g/mol, XLogP of 9.71, 37 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate is sourced from PubChem (CID 156974899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).