[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate

C49H84NO10P — CID 156988218

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 156988218) has the molecular formula C49H84NO10P and a molecular weight of 878.18 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 156988218
• Molecular Formula: C49H84NO10P
• Molecular Weight: 878.18 g/mol
• Exact Mass: 877.58
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCCCCc1oc(CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@H](C)O)c(C)c1C
• InChI: InChI=1S/C49H84NO10P/c1-5-6-28-34-46-43(3)44(4)47(60-46)35-30-25-21-17-14-15-18-22-26-31-36-48(52)56-40-45(41-58-61(54,55)57-39-38-50)59-49(53)37-32-27-23-19-13-11-9-7-8-10-12-16-20-24-29-33-42(2)51/h8-11,16,19-20,23,42,45,51H,5-7,12-15,17-18,21-22,24-41,50H2,1-4H3,(H,54,55)/b10-8-,11-9-,20-16-,23-19-/t42-,45+/m0/s1
• InChIKey: QINTYFVBQRPWIZ-CBTFGADKSA-N
• XLogP: 12.13
• TPSA: 167.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.18
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate (CID 156988218) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate is CCCCCc1oc(CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@H](C)O)c(C)c1C.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is QINTYFVBQRPWIZ-CBTFGADKSA-N. The full InChI is InChI=1S/C49H84NO10P/c1-5-6-28-34-46-43(3)44(4)47(60-46)35-30-25-21-17-14-15-18-22-26-31-36-48(52)56-40-45(41-58-61(54,55)57-39-38-50)59-49(53)37-32-27-23-19-13-11-9-7-8-10-12-16-20-24-29-33-42(2)51/h8-11,16,19-20,23,42,45,51H,5-7,12-15,17-18,21-22,24-41,50H2,1-4H3,(H,54,55)/b10-8-,11-9-,20-16-,23-19-/t42-,45+/m0/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 878.18 g/mol, XLogP of 12.13, 40 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156988218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).