[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate

C43H72NO10P — CID 156988310

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate (PubChem CID 156988310) has the molecular formula C43H72NO10P and a molecular weight of 794.02 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
• PubChem CID: 156988310
• Molecular Formula: C43H72NO10P
• Molecular Weight: 794.02 g/mol
• Exact Mass: 793.49
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
• SMILES: CCCCCC1OC1C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCc1oc(CCC)c(C)c1C)COP(=O)(O)OCCN
• InChI: InChI=1S/C43H72NO10P/c1-5-7-20-27-40-41(54-40)28-22-17-12-10-8-9-11-13-19-24-30-43(46)52-37(34-51-55(47,48)50-32-31-44)33-49-42(45)29-23-18-15-14-16-21-26-39-36(4)35(3)38(53-39)25-6-2/h8,10-11,13,17,22,37,40-41H,5-7,9,12,14-16,18-21,23-34,44H2,1-4H3,(H,47,48)/b10-8-,13-11-,22-17-/t37-,40?,41?/m1/s1
• InChIKey: BMNXXHXLPGAGMP-MAERRKDESA-N
• XLogP: 10.03
• TPSA: 160.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.02
LogP ≤ 5	10.03
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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate (CID 156988310) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate is CCCCCC1OC1C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCc1oc(CCC)c(C)c1C)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate?

The InChIKey is BMNXXHXLPGAGMP-MAERRKDESA-N. The full InChI is InChI=1S/C43H72NO10P/c1-5-7-20-27-40-41(54-40)28-22-17-12-10-8-9-11-13-19-24-30-43(46)52-37(34-51-55(47,48)50-32-31-44)33-49-42(45)29-23-18-15-14-16-21-26-39-36(4)35(3)38(53-39)25-6-2/h8,10-11,13,17,22,37,40-41H,5-7,9,12,14-16,18-21,23-34,44H2,1-4H3,(H,47,48)/b10-8-,13-11-,22-17-/t37-,40?,41?/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate has a molecular weight of 794.02 g/mol, XLogP of 10.03, 34 rotatable bonds, 2 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-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate is sourced from PubChem (CID 156988310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).