[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate

C41H71O10P — CID 134736891

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate (PubChem CID 134736891) has the molecular formula C41H71O10P and a molecular weight of 754.98 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate
• PubChem CID: 134736891
• Molecular Formula: C41H71O10P
• Molecular Weight: 754.98 g/mol
• Exact Mass: 754.48
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC/C=C/CCCCCCC
• InChI: InChI=1S/C41H71O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-40(44)48-36-39(37-50-52(46,47)49-35-38(43)34-42)51-41(45)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,22,24,38-39,42-43H,3-4,6,8-10,12,14-15,20-21,23,25-37H2,1-2H3,(H,46,47)/b7-5+,13-11+,18-16+,19-17+,24-22+/t38-,39+/m0/s1
• InChIKey: HWVIQOILFJUKSE-PXPVEKOESA-N
• XLogP: 9.94
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.98
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate (CID 134736891) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate is CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC/C=C/CCCCCCC.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

The InChIKey is HWVIQOILFJUKSE-PXPVEKOESA-N. The full InChI is InChI=1S/C41H71O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-40(44)48-36-39(37-50-52(46,47)49-35-38(43)34-42)51-41(45)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,22,24,38-39,42-43H,3-4,6,8-10,12,14-15,20-21,23,25-37H2,1-2H3,(H,46,47)/b7-5+,13-11+,18-16+,19-17+,24-22+/t38-,39+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate has a molecular weight of 754.98 g/mol, XLogP of 9.94, 36 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate is sourced from PubChem (CID 134736891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).