[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate

C43H76NO10P — CID 156988476

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate (PubChem CID 156988476) has the molecular formula C43H76NO10P and a molecular weight of 798.05 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate
• PubChem CID: 156988476
• Molecular Formula: C43H76NO10P
• Molecular Weight: 798.05 g/mol
• Exact Mass: 797.52
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate
• SMILES: CCCCCc1oc(CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CC2OC2CCCCC)c(C)c1C
• InChI: InChI=1S/C43H76NO10P/c1-5-7-19-25-38-35(3)36(4)39(53-38)26-21-15-13-14-17-23-29-42(45)49-33-37(34-51-55(47,48)50-32-31-44)52-43(46)30-24-18-12-10-9-11-16-22-28-41-40(54-41)27-20-8-6-2/h16,22,37,40-41H,5-15,17-21,23-34,44H2,1-4H3,(H,47,48)/b22-16-/t37-,40?,41?/m1/s1
• InChIKey: NJQFQPYCTPNLIT-BJBPXTBASA-N
• XLogP: 10.47
• TPSA: 160.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.05
LogP ≤ 5	10.47
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-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate (CID 156988476) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate is CCCCCc1oc(CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CC2OC2CCCCC)c(C)c1C.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate?

The InChIKey is NJQFQPYCTPNLIT-BJBPXTBASA-N. The full InChI is InChI=1S/C43H76NO10P/c1-5-7-19-25-38-35(3)36(4)39(53-38)26-21-15-13-14-17-23-29-42(45)49-33-37(34-51-55(47,48)50-32-31-44)52-43(46)30-24-18-12-10-9-11-16-22-28-41-40(54-41)27-20-8-6-2/h16,22,37,40-41H,5-15,17-21,23-34,44H2,1-4H3,(H,47,48)/b22-16-/t37-,40?,41?/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate has a molecular weight of 798.05 g/mol, XLogP of 10.47, 36 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-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate is sourced from PubChem (CID 156988476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).