[1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate

C37H61O10P — CID 134762150

About [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate

[1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate (PubChem CID 134762150) has the molecular formula C37H61O10P and a molecular weight of 696.86 g/mol. Its IUPAC name is [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate.

Molecular Properties

• Compound Name: [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate
• PubChem CID: 134762150
• Molecular Formula: C37H61O10P
• Molecular Weight: 696.86 g/mol
• Exact Mass: 696.40
• IUPAC Name: [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCC/C=C/CCCCC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C37H61O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)47-35(33-46-48(42,43)45-31-34(39)30-38)32-44-36(40)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,9,11-15,17,19,21,23,34-35,38-39H,3-4,6,8,10,16,18,20,22,24-33H2,1-2H3,(H,42,43)/b7-5+,11-9+,14-12+,15-13+,19-17+,23-21+/t34-,35?/m0/s1
• InChIKey: QSXLJLWUTPAHPN-GSTMCAPZSA-N
• XLogP: 8.16
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.86
LogP ≤ 5	8.16
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate?

The IUPAC name of [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate (CID 134762150) is [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate.

What is the SMILES notation for [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate?

The canonical SMILES for [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCC/C=C/CCCCC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate?

The InChIKey is QSXLJLWUTPAHPN-GSTMCAPZSA-N. The full InChI is InChI=1S/C37H61O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)47-35(33-46-48(42,43)45-31-34(39)30-38)32-44-36(40)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,9,11-15,17,19,21,23,34-35,38-39H,3-4,6,8,10,16,18,20,22,24-33H2,1-2H3,(H,42,43)/b7-5+,11-9+,14-12+,15-13+,19-17+,23-21+/t34-,35?/m0/s1.

What are the key properties of [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate?

[1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate has a molecular weight of 696.86 g/mol, XLogP of 8.16, 31 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate is sourced from PubChem (CID 134762150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).