[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate

C41H73O10P — CID 134732658

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate (PubChem CID 134732658) has the molecular formula C41H73O10P and a molecular weight of 757.00 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
• PubChem CID: 134732658
• Molecular Formula: C41H73O10P
• Molecular Weight: 757.00 g/mol
• Exact Mass: 756.49
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C41H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)51-39(37-50-52(46,47)49-35-38(43)34-42)36-48-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,9,11,13,15,17,19,38-39,42-43H,3-4,6,8,10,12,14,16,18,20-37H2,1-2H3,(H,46,47)/b7-5+,11-9+,15-13+,19-17+/t38-,39+/m0/s1
• InChIKey: GKDCEKVASPKASM-UAEGSPTHSA-N
• XLogP: 10.17
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.00
LogP ≤ 5	10.17
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': '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-heptadecanoyloxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate (CID 134732658) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate is CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

The InChIKey is GKDCEKVASPKASM-UAEGSPTHSA-N. The full InChI is InChI=1S/C41H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)51-39(37-50-52(46,47)49-35-38(43)34-42)36-48-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,9,11,13,15,17,19,38-39,42-43H,3-4,6,8,10,12,14,16,18,20-37H2,1-2H3,(H,46,47)/b7-5+,11-9+,15-13+,19-17+/t38-,39+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate has a molecular weight of 757.00 g/mol, XLogP of 10.17, 37 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate is sourced from PubChem (CID 134732658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).