[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate

C47H82NO9P — CID 156987270

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 156987270) has the molecular formula C47H82NO9P and a molecular weight of 836.14 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 156987270
• Molecular Formula: C47H82NO9P
• Molecular Weight: 836.14 g/mol
• Exact Mass: 835.57
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\CC1OC1CCCCC
• InChI: InChI=1S/C47H82NO9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-33-37-46(49)53-41-43(42-55-58(51,52)54-40-39-48)56-47(50)38-34-30-27-24-21-20-22-25-28-32-36-45-44(57-45)35-31-6-4-2/h9-10,12-13,20,22,24,27-28,32,43-45H,3-8,11,14-19,21,23,25-26,29-31,33-42,48H2,1-2H3,(H,51,52)/b10-9-,13-12-,22-20-,27-24-,32-28-/t43-,44?,45?/m1/s1
• InChIKey: DDLWSXVNXKHHHA-KXTWJERNSA-N
• XLogP: 12.26
• TPSA: 146.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.14
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	2
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate (CID 156987270) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\CC1OC1CCCCC.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is DDLWSXVNXKHHHA-KXTWJERNSA-N. The full InChI is InChI=1S/C47H82NO9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-33-37-46(49)53-41-43(42-55-58(51,52)54-40-39-48)56-47(50)38-34-30-27-24-21-20-22-25-28-32-36-45-44(57-45)35-31-6-4-2/h9-10,12-13,20,22,24,27-28,32,43-45H,3-8,11,14-19,21,23,25-26,29-31,33-42,48H2,1-2H3,(H,51,52)/b10-9-,13-12-,22-20-,27-24-,32-28-/t43-,44?,45?/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 836.14 g/mol, XLogP of 12.26, 41 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 156987270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).