2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C52H89NO11P+ — CID 156996051

About 2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156996051) has the molecular formula C52H89NO11P+ and a molecular weight of 935.25 g/mol. Its IUPAC name is 2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156996051
• Molecular Formula: C52H89NO11P+
• Molecular Weight: 935.25 g/mol
• Exact Mass: 934.62
• IUPAC Name: 2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCc1oc(CCCCCCCCCCCCC(=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/C52H88NO11P/c1-8-10-22-29-45(54)35-36-47-44(34-37-48(47)55)28-24-20-21-27-33-52(57)63-46(41-62-65(58,59)61-39-38-53(5,6)7)40-60-51(56)32-26-19-17-15-13-12-14-16-18-25-31-50-43(4)42(3)49(64-50)30-23-11-9-2/h20,24,34-37,44-47,54H,8-19,21-23,25-33,38-41H2,1-7H3/p+1/b24-20-,36-35+/t44-,45-,46+,47+/m0/s1
• InChIKey: UYQHHCRIVLSCLB-UMYOKRGVSA-O
• XLogP: 11.74
• TPSA: 158.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.25
LogP ≤ 5	11.74
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156996051) is 2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCc1oc(CCCCCCCCCCCCC(=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 2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is UYQHHCRIVLSCLB-UMYOKRGVSA-O. The full InChI is InChI=1S/C52H88NO11P/c1-8-10-22-29-45(54)35-36-47-44(34-37-48(47)55)28-24-20-21-27-33-52(57)63-46(41-62-65(58,59)61-39-38-53(5,6)7)40-60-51(56)32-26-19-17-15-13-12-14-16-18-25-31-50-43(4)42(3)49(64-50)30-23-11-9-2/h20,24,34-37,44-47,54H,8-19,21-23,25-33,38-41H2,1-7H3/p+1/b24-20-,36-35+/t44-,45-,46+,47+/m0/s1.

What are the key properties of 2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 935.25 g/mol, XLogP of 11.74, 39 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156996051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).