[(2S,3R)-3-hydroxy-2-[[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate

C43H79N2O8P — CID 156998281

About [(2S,3R)-3-hydroxy-2-[[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3R)-3-hydroxy-2-[[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156998281) has the molecular formula C43H79N2O8P and a molecular weight of 783.08 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-2-[[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2S,3R)-3-hydroxy-2-[[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156998281
• Molecular Formula: C43H79N2O8P
• Molecular Weight: 783.08 g/mol
• Exact Mass: 782.56
• IUPAC Name: [(2S,3R)-3-hydroxy-2-[[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC/C=C\C[C@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C43H79N2O8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-24-28-42(48)40(36-53-54(50,51)52-35-34-45(3,4)5)44-43(49)29-25-21-20-23-26-37-30-33-41(47)39(37)32-31-38(46)27-22-9-7-2/h20,23,30-33,37-40,42,46,48H,6-19,21-22,24-29,34-36H2,1-5H3,(H-,44,49,50,51)/b23-20-,32-31+/t37-,38-,39+,40-,42+/m0/s1
• InChIKey: SDVQRCMPVBOWRB-VRCVVSOYSA-N
• XLogP: 8.51
• TPSA: 145.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.08
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 [(2S,3R)-3-hydroxy-2-[[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2S,3R)-3-hydroxy-2-[[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156998281) is [(2S,3R)-3-hydroxy-2-[[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

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

The canonical SMILES for [(2S,3R)-3-hydroxy-2-[[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC/C=C\C[C@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC.

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

The InChIKey is SDVQRCMPVBOWRB-VRCVVSOYSA-N. The full InChI is InChI=1S/C43H79N2O8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-24-28-42(48)40(36-53-54(50,51)52-35-34-45(3,4)5)44-43(49)29-25-21-20-23-26-37-30-33-41(47)39(37)32-31-38(46)27-22-9-7-2/h20,23,30-33,37-40,42,46,48H,6-19,21-22,24-29,34-36H2,1-5H3,(H-,44,49,50,51)/b23-20-,32-31+/t37-,38-,39+,40-,42+/m0/s1.

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

[(2S,3R)-3-hydroxy-2-[[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 783.08 g/mol, XLogP of 8.51, 35 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-hydroxy-2-[[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156998281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).