[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] 11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoate

C46H80NO10P — CID 131820875

About [(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] 11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoate

[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] 11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoate (PubChem CID 131820875) has the molecular formula C46H80NO10P and a molecular weight of 838.12 g/mol. Its IUPAC name is [(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] 11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoate.

Molecular Properties

• Compound Name: [(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] 11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoate
• PubChem CID: 131820875
• Molecular Formula: C46H80NO10P
• Molecular Weight: 838.12 g/mol
• Exact Mass: 837.55
• IUPAC Name: [(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] 11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoate
• SMILES: CCCCCc1oc(CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCc2oc(CCC)c(C)c2C)COP(=O)(O)OCCNC)c(C)c1C
• InChI: InChI=1S/C46H80NO10P/c1-8-10-21-27-42-38(5)39(6)44(57-42)29-23-18-15-16-20-25-31-46(49)55-40(35-54-58(50,51)53-33-32-47-7)34-52-45(48)30-24-19-14-12-11-13-17-22-28-43-37(4)36(3)41(56-43)26-9-2/h40,47H,8-35H2,1-7H3,(H,50,51)/t40-/m1/s1
• InChIKey: SOOWJIQLTYSGKL-RRHRGVEJSA-N
• XLogP: 11.63
• TPSA: 146.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.12
LogP ≤ 5	11.63
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] 11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoate?

The IUPAC name of [(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] 11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoate (CID 131820875) is [(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] 11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoate.

What is the SMILES notation for [(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] 11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoate?

The canonical SMILES for [(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] 11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoate is CCCCCc1oc(CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCc2oc(CCC)c(C)c2C)COP(=O)(O)OCCNC)c(C)c1C.

What is the InChIKey of [(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] 11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoate?

The InChIKey is SOOWJIQLTYSGKL-RRHRGVEJSA-N. The full InChI is InChI=1S/C46H80NO10P/c1-8-10-21-27-42-38(5)39(6)44(57-42)29-23-18-15-16-20-25-31-46(49)55-40(35-54-58(50,51)53-33-32-47-7)34-52-45(48)30-24-19-14-12-11-13-17-22-28-43-37(4)36(3)41(56-43)26-9-2/h40,47H,8-35H2,1-7H3,(H,50,51)/t40-/m1/s1.

What are the key properties of [(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] 11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoate?

[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] 11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoate has a molecular weight of 838.12 g/mol, XLogP of 11.63, 36 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] 11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoate is sourced from PubChem (CID 131820875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).