2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C50H87NO12P+ — CID 156995835

About 2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156995835) has the molecular formula C50H87NO12P+ and a molecular weight of 925.21 g/mol. Its IUPAC name is 2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156995835
• Molecular Formula: C50H87NO12P+
• Molecular Weight: 925.21 g/mol
• Exact Mass: 924.60
• IUPAC Name: 2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCc1oc(CCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C[C@H]2[C@@H](O)CC(=O)[C@@H]2/C=C/[C@@H](O)CCCCC)COP(=O)(O)OCC[N+](C)(C)C)c(C)c1C
• InChI: InChI=1S/C50H86NO12P/c1-8-10-20-26-41(52)32-33-44-43(45(53)36-46(44)54)27-22-18-19-24-30-49(55)59-37-42(38-61-64(57,58)60-35-34-51(5,6)7)62-50(56)31-25-17-15-13-12-14-16-23-29-48-40(4)39(3)47(63-48)28-21-11-9-2/h18,22,32-33,41-45,52-53H,8-17,19-21,23-31,34-38H2,1-7H3/p+1/b22-18-,33-32+/t41-,42+,43+,44+,45-/m0/s1
• InChIKey: UVHISZPSXKTORT-QTWXABMOSA-O
• XLogP: 10.16
• TPSA: 179.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 37
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.21
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	3
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 2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156995835) is 2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCc1oc(CCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C[C@H]2[C@@H](O)CC(=O)[C@@H]2/C=C/[C@@H](O)CCCCC)COP(=O)(O)OCC[N+](C)(C)C)c(C)c1C.

What is the InChIKey of 2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is UVHISZPSXKTORT-QTWXABMOSA-O. The full InChI is InChI=1S/C50H86NO12P/c1-8-10-20-26-41(52)32-33-44-43(45(53)36-46(44)54)27-22-18-19-24-30-49(55)59-37-42(38-61-64(57,58)60-35-34-51(5,6)7)62-50(56)31-25-17-15-13-12-14-16-23-29-48-40(4)39(3)47(63-48)28-21-11-9-2/h18,22,32-33,41-45,52-53H,8-17,19-21,23-31,34-38H2,1-7H3/p+1/b22-18-,33-32+/t41-,42+,43+,44+,45-/m0/s1.

What are the key properties of 2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 925.21 g/mol, XLogP of 10.16, 37 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156995835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).