[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 18-methylicosanoate

C45H83O11P — CID 156974284

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 18-methylicosanoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 18-methylicosanoate (PubChem CID 156974284) has the molecular formula C45H83O11P and a molecular weight of 831.12 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 18-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 18-methylicosanoate
• PubChem CID: 156974284
• Molecular Formula: C45H83O11P
• Molecular Weight: 831.12 g/mol
• Exact Mass: 830.57
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 18-methylicosanoate
• SMILES: CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C45H83O11P/c1-4-6-26-32-41(47)33-28-23-19-15-13-17-20-24-29-34-44(49)53-38-43(39-55-57(51,52)54-37-42(48)36-46)56-45(50)35-30-25-21-16-12-10-8-7-9-11-14-18-22-27-31-40(3)5-2/h6,19,23,26,28,33,40-43,46-48H,4-5,7-18,20-22,24-25,27,29-32,34-39H2,1-3H3,(H,51,52)/b23-19+,26-6+,33-28+/t40?,41?,42-,43+/m0/s1
• InChIKey: WISQHNFEMSJDHG-IKWIXPGISA-N
• XLogP: 10.78
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 41
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.12
LogP ≤ 5	10.78
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)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 18-methylicosanoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 18-methylicosanoate (CID 156974284) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 18-methylicosanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 18-methylicosanoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 18-methylicosanoate is CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 18-methylicosanoate?

The InChIKey is WISQHNFEMSJDHG-IKWIXPGISA-N. The full InChI is InChI=1S/C45H83O11P/c1-4-6-26-32-41(47)33-28-23-19-15-13-17-20-24-29-34-44(49)53-38-43(39-55-57(51,52)54-37-42(48)36-46)56-45(50)35-30-25-21-16-12-10-8-7-9-11-14-18-22-27-31-40(3)5-2/h6,19,23,26,28,33,40-43,46-48H,4-5,7-18,20-22,24-25,27,29-32,34-39H2,1-3H3,(H,51,52)/b23-19+,26-6+,33-28+/t40?,41?,42-,43+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 18-methylicosanoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 18-methylicosanoate has a molecular weight of 831.12 g/mol, XLogP of 10.78, 41 rotatable bonds, 4 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-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropan-2-yl] 18-methylicosanoate is sourced from PubChem (CID 156974284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).