[(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H80NO11P — CID 156996466

About [(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156996466) has the molecular formula C48H80NO11P and a molecular weight of 878.14 g/mol. Its IUPAC name is [(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156996466
• Molecular Formula: C48H80NO11P
• Molecular Weight: 878.14 g/mol
• Exact Mass: 877.55
• IUPAC Name: [(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCc1oc(CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C[C@H]2C=CC(=O)[C@@H]2/C=C/[C@@H](O)CCCCC)c(C)c1C
• InChI: InChI=1S/C48H80NO11P/c1-8-10-18-25-41(50)31-32-43-40(30-33-44(43)51)24-20-16-17-23-29-48(53)59-42(37-58-61(54,55)57-35-34-49(5,6)7)36-56-47(52)28-22-15-13-12-14-21-27-46-39(4)38(3)45(60-46)26-19-11-9-2/h16,20,30-33,40-43,50H,8-15,17-19,21-29,34-37H2,1-7H3/b20-16-,32-31+/t40-,41-,42+,43+/m0/s1
• InChIKey: BJNITBFDNAHHSV-JWBWMTLXSA-N
• XLogP: 9.55
• TPSA: 161.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 35
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.14
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156996466) is [(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCc1oc(CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C[C@H]2C=CC(=O)[C@@H]2/C=C/[C@@H](O)CCCCC)c(C)c1C.

What is the InChIKey of [(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is BJNITBFDNAHHSV-JWBWMTLXSA-N. The full InChI is InChI=1S/C48H80NO11P/c1-8-10-18-25-41(50)31-32-43-40(30-33-44(43)51)24-20-16-17-23-29-48(53)59-42(37-58-61(54,55)57-35-34-49(5,6)7)36-56-47(52)28-22-15-13-12-14-21-27-46-39(4)38(3)45(60-46)26-19-11-9-2/h16,20,30-33,40-43,50H,8-15,17-19,21-29,34-37H2,1-7H3/b20-16-,32-31+/t40-,41-,42+,43+/m0/s1.

What are the key properties of [(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 878.14 g/mol, XLogP of 9.55, 35 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156996466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).