[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate

C49H84NO12P — CID 156988251

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate (PubChem CID 156988251) has the molecular formula C49H84NO12P and a molecular weight of 910.18 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
• PubChem CID: 156988251
• Molecular Formula: C49H84NO12P
• Molecular Weight: 910.18 g/mol
• Exact Mass: 909.57
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
• SMILES: CCCCCc1oc(CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC[C@@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@H](O)CCCCC)COP(=O)(O)OCCN)c(C)c1C
• InChI: InChI=1S/C49H84NO12P/c1-5-7-21-28-42(51)29-23-17-15-16-18-24-30-44(52)45(53)31-27-35-48(54)58-38-43(39-60-63(56,57)59-37-36-50)61-49(55)34-26-20-14-12-10-9-11-13-19-25-33-47-41(4)40(3)46(62-47)32-22-8-6-2/h15-18,23-24,29-30,42-45,51-53H,5-14,19-22,25-28,31-39,50H2,1-4H3,(H,56,57)/b17-15-,18-16+,29-23+,30-24+/t42-,43-,44-,45-/m1/s1
• InChIKey: RCERHLAKNSPGGL-ZJRMPRQLSA-N
• XLogP: 10.07
• TPSA: 208.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 40
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.18
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate (CID 156988251) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate is CCCCCc1oc(CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC[C@@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@H](O)CCCCC)COP(=O)(O)OCCN)c(C)c1C.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate?

The InChIKey is RCERHLAKNSPGGL-ZJRMPRQLSA-N. The full InChI is InChI=1S/C49H84NO12P/c1-5-7-21-28-42(51)29-23-17-15-16-18-24-30-44(52)45(53)31-27-35-48(54)58-38-43(39-60-63(56,57)59-37-36-50)61-49(55)34-26-20-14-12-10-9-11-13-19-25-33-47-41(4)40(3)46(62-47)32-22-8-6-2/h15-18,23-24,29-30,42-45,51-53H,5-14,19-22,25-28,31-39,50H2,1-4H3,(H,56,57)/b17-15-,18-16+,29-23+,30-24+/t42-,43-,44-,45-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate has a molecular weight of 910.18 g/mol, XLogP of 10.07, 40 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate is sourced from PubChem (CID 156988251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).