[3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (E)-tricos-11-enoate

C45H77O10P — CID 134747581

About [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (E)-tricos-11-enoate

[3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (E)-tricos-11-enoate (PubChem CID 134747581) has the molecular formula C45H77O10P and a molecular weight of 809.08 g/mol. Its IUPAC name is [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (E)-tricos-11-enoate.

Molecular Properties

• Compound Name: [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (E)-tricos-11-enoate
• PubChem CID: 134747581
• Molecular Formula: C45H77O10P
• Molecular Weight: 809.08 g/mol
• Exact Mass: 808.53
• IUPAC Name: [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (E)-tricos-11-enoate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCCCC/C=C/CCCCCCCCCCC)COP(=O)(O)OC[C@H](O)CO
• InChI: InChI=1S/C45H77O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-44(48)52-40-43(41-54-56(50,51)53-39-42(47)38-46)55-45(49)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,20-21,24,27,29,31,42-43,46-47H,3-5,7,9,11,13,15,17-19,22-23,25-26,28,30,32-41H2,1-2H3,(H,50,51)/b8-6+,12-10+,16-14+,21-20+,27-24+,31-29+/t42-,43?/m1/s1
• InChIKey: LQFQGYMWIKUPJI-BZAPFFNDSA-N
• XLogP: 11.28
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.08
LogP ≤ 5	11.28
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 [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (E)-tricos-11-enoate?

The IUPAC name of [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (E)-tricos-11-enoate (CID 134747581) is [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (E)-tricos-11-enoate.

What is the SMILES notation for [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (E)-tricos-11-enoate?

The canonical SMILES for [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (E)-tricos-11-enoate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCCCC/C=C/CCCCCCCCCCC)COP(=O)(O)OC[C@H](O)CO.

What is the InChIKey of [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (E)-tricos-11-enoate?

The InChIKey is LQFQGYMWIKUPJI-BZAPFFNDSA-N. The full InChI is InChI=1S/C45H77O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-44(48)52-40-43(41-54-56(50,51)53-39-42(47)38-46)55-45(49)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,20-21,24,27,29,31,42-43,46-47H,3-5,7,9,11,13,15,17-19,22-23,25-26,28,30,32-41H2,1-2H3,(H,50,51)/b8-6+,12-10+,16-14+,21-20+,27-24+,31-29+/t42-,43?/m1/s1.

What are the key properties of [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (E)-tricos-11-enoate?

[3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (E)-tricos-11-enoate has a molecular weight of 809.08 g/mol, XLogP of 11.28, 39 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (E)-tricos-11-enoate is sourced from PubChem (CID 134747581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).