[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate

C47H80NO10P — CID 156988103

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate (PubChem CID 156988103) has the molecular formula C47H80NO10P and a molecular weight of 850.13 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
• PubChem CID: 156988103
• Molecular Formula: C47H80NO10P
• Molecular Weight: 850.13 g/mol
• Exact Mass: 849.55
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
• SMILES: CCCCCc1oc(CCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CC2OC2CCCCC)COP(=O)(O)OCCN)c(C)c1C
• InChI: InChI=1S/C47H80NO10P/c1-5-7-23-29-42-39(3)40(4)43(57-42)30-25-19-15-13-14-18-22-28-34-47(50)56-41(38-55-59(51,52)54-36-35-48)37-53-46(49)33-27-21-17-12-10-9-11-16-20-26-32-45-44(58-45)31-24-8-6-2/h9,11-12,17,20,26,41,44-45H,5-8,10,13-16,18-19,21-25,27-38,48H2,1-4H3,(H,51,52)/b11-9-,17-12-,26-20-/t41-,44?,45?/m1/s1
• InChIKey: XOFKMSVMTNLHLP-NMPKXCFDSA-N
• XLogP: 11.59
• TPSA: 160.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.13
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	2
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'}, {'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-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate (CID 156988103) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate is CCCCCc1oc(CCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CC2OC2CCCCC)COP(=O)(O)OCCN)c(C)c1C.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate?

The InChIKey is XOFKMSVMTNLHLP-NMPKXCFDSA-N. The full InChI is InChI=1S/C47H80NO10P/c1-5-7-23-29-42-39(3)40(4)43(57-42)30-25-19-15-13-14-18-22-28-34-47(50)56-41(38-55-59(51,52)54-36-35-48)37-53-46(49)33-27-21-17-12-10-9-11-16-20-26-32-45-44(58-45)31-24-8-6-2/h9,11-12,17,20,26,41,44-45H,5-8,10,13-16,18-19,21-25,27-38,48H2,1-4H3,(H,51,52)/b11-9-,17-12-,26-20-/t41-,44?,45?/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate has a molecular weight of 850.13 g/mol, XLogP of 11.59, 38 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate is sourced from PubChem (CID 156988103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).