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

C52H94NO10P — CID 156995014

IUPAC[(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C[C@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C52H94NO10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-33-37-52(57)63-48(45-62-64(58,59)61-43-42-53(3,4)5)44-60-51(56)36-32-29-28-31-34-46-38-41-50(55)49(46)40-39-47(54)35-30-9-7-2/h28,31,38-41,46-49,54H,6-27,29-30,32-37,42-45H2,1-5H3/b31-28-,40-39+/t46-,47-,48+,49+/m0/s1
InChIKeyXMRYVBDDGURQRU-WUCCQGPBSA-N
MW924.29 g/mol
LogP12.24
Rot. Bonds44

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

[(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156995014) has the molecular formula C52H94NO10P and a molecular weight of 924.29 g/mol. Its IUPAC name is [(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID156995014
Molecular FormulaC52H94NO10P
Molecular Weight924.29 g/mol
Exact Mass923.66
IUPAC Name[(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C[C@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C52H94NO10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-33-37-52(57)63-48(45-62-64(58,59)61-43-42-53(3,4)5)44-60-51(56)36-32-29-28-31-34-46-38-41-50(55)49(46)40-39-47(54)35-30-9-7-2/h28,31,38-41,46-49,54H,6-27,29-30,32-37,42-45H2,1-5H3/b31-28-,40-39+/t46-,47-,48+,49+/m0/s1
InChIKeyXMRYVBDDGURQRU-WUCCQGPBSA-N
XLogP12.24
TPSA148.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds44
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.29
LogP ≤ 512.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

Analyze [(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156991902
[(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156991070
[(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156991486
[(2R)-3-acetyloxy-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156995428
[(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156996466
[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156996260
[(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156995638
2-[hydroxy-[(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 156989009
[(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156997298
2-[hydroxy-[(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 156989217
2-[hydroxy-[(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 156991069
2-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-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 156994389

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156995014) is [(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C[C@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is XMRYVBDDGURQRU-WUCCQGPBSA-N. The full InChI is InChI=1S/C52H94NO10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-33-37-52(57)63-48(45-62-64(58,59)61-43-42-53(3,4)5)44-60-51(56)36-32-29-28-31-34-46-38-41-50(55)49(46)40-39-47(54)35-30-9-7-2/h28,31,38-41,46-49,54H,6-27,29-30,32-37,42-45H2,1-5H3/b31-28-,40-39+/t46-,47-,48+,49+/m0/s1.
What are the key properties of [(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 924.29 g/mol, XLogP of 12.24, 44 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156995014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).