2-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C46H87NO10P+ — CID 156997427

About 2-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156997427) has the molecular formula C46H87NO10P+ and a molecular weight of 845.17 g/mol. Its IUPAC name is 2-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156997427
• Molecular Formula: C46H87NO10P+
• Molecular Weight: 845.17 g/mol
• Exact Mass: 844.61
• IUPAC Name: 2-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCC/C=C\CCCCCC/C=C/OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C46H86NO10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-24-28-35-54-38-41(39-56-58(52,53)55-36-34-47(3,4)5)57-46(51)31-27-23-22-26-30-42-43(45(50)37-44(42)49)33-32-40(48)29-25-9-7-2/h15-16,28,32-33,35,40-45,48-50H,6-14,17-27,29-31,34,36-39H2,1-5H3/p+1/b16-15-,33-32+,35-28+/t40-,41+,42+,43+,44-,45+/m0/s1
• InChIKey: FEGMQVBRWZUTQN-JYNVOEPMSA-O
• XLogP: 10.11
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.17
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156997427) is 2-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C\CCCCCC/C=C/OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O.

What is the InChIKey of 2-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is FEGMQVBRWZUTQN-JYNVOEPMSA-O. The full InChI is InChI=1S/C46H86NO10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-24-28-35-54-38-41(39-56-58(52,53)55-36-34-47(3,4)5)57-46(51)31-27-23-22-26-30-42-43(45(50)37-44(42)49)33-32-40(48)29-25-9-7-2/h15-16,28,32-33,35,40-45,48-50H,6-14,17-27,29-31,34,36-39H2,1-5H3/p+1/b16-15-,33-32+,35-28+/t40-,41+,42+,43+,44-,45+/m0/s1.

What are the key properties of 2-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 845.17 g/mol, XLogP of 10.11, 38 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156997427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).