[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

C43H73O10P — CID 134764333

About [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 134764333) has the molecular formula C43H73O10P and a molecular weight of 781.02 g/mol. Its IUPAC name is [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 134764333
• Molecular Formula: C43H73O10P
• Molecular Weight: 781.02 g/mol
• Exact Mass: 780.49
• IUPAC Name: [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C/C/C=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)CCCCCCCCCCCCCC
• InChI: InChI=1S/C43H73O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,28,30,40-41,44-45H,3-4,6,8-10,12,14-16,19,22,24,26-27,29,31-39H2,1-2H3,(H,48,49)/b7-5+,13-11+,18-17+,21-20+,25-23+,30-28+/t40-,41+/m1/s1
• InChIKey: RMNLEOBVQMZLCN-ZAAZEQNMSA-N
• XLogP: 10.50
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.02
LogP ≤ 5	10.50
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 [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (CID 134764333) is [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C/C/C=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)CCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is RMNLEOBVQMZLCN-ZAAZEQNMSA-N. The full InChI is InChI=1S/C43H73O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,28,30,40-41,44-45H,3-4,6,8-10,12,14-16,19,22,24,26-27,29,31-39H2,1-2H3,(H,48,49)/b7-5+,13-11+,18-17+,21-20+,25-23+,30-28+/t40-,41+/m1/s1.

What are the key properties of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 781.02 g/mol, XLogP of 10.50, 37 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 134764333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).