[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoate

C43H74NO12P — CID 156988406

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoate (PubChem CID 156988406) has the molecular formula C43H74NO12P and a molecular weight of 828.03 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoate
• PubChem CID: 156988406
• Molecular Formula: C43H74NO12P
• Molecular Weight: 828.03 g/mol
• Exact Mass: 827.49
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCc1oc(CCC)c(C)c1C)COP(=O)(O)OCCN
• InChI: InChI=1S/C43H74NO12P/c1-5-7-14-20-34(45)25-26-37-36(38(46)29-39(37)47)21-15-12-13-18-24-43(49)55-35(31-54-57(50,51)53-28-27-44)30-52-42(48)23-17-11-9-8-10-16-22-41-33(4)32(3)40(56-41)19-6-2/h25-26,34-37,39,45,47H,5-24,27-31,44H2,1-4H3,(H,50,51)/b26-25+/t34-,35+,36+,37+,39+/m0/s1
• InChIKey: HYHOPMGHHYHMLO-XEMOXZPYSA-N
• XLogP: 8.07
• TPSA: 205.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.03
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoate (CID 156988406) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoate is CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCc1oc(CCC)c(C)c1C)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoate?

The InChIKey is HYHOPMGHHYHMLO-XEMOXZPYSA-N. The full InChI is InChI=1S/C43H74NO12P/c1-5-7-14-20-34(45)25-26-37-36(38(46)29-39(37)47)21-15-12-13-18-24-43(49)55-35(31-54-57(50,51)53-28-27-44)30-52-42(48)23-17-11-9-8-10-16-22-41-33(4)32(3)40(56-41)19-6-2/h25-26,34-37,39,45,47H,5-24,27-31,44H2,1-4H3,(H,50,51)/b26-25+/t34-,35+,36+,37+,39+/m0/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoate has a molecular weight of 828.03 g/mol, XLogP of 8.07, 33 rotatable bonds, 4 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-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoate is sourced from PubChem (CID 156988406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).