3-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-4-(trimethylazaniumyl)butanoate

C27H47NO7 — CID 156962990

IUPAC3-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-4-(trimethylazaniumyl)butanoate
SMILESCCCCCC(O)/C=C/C1C(=O)CC(O)C1CCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C27H47NO7/c1-5-6-9-12-20(29)15-16-23-22(24(30)18-25(23)31)13-10-7-8-11-14-27(34)35-21(17-26(32)33)19-28(2,3)4/h15-16,20-24,29-30H,5-14,17-19H2,1-4H3/b16-15+
InChIKeyKUXKCGFRIKNJJD-FOCLMDBBSA-N
MW497.67 g/mol
LogP2.15
Rot. Bonds18

About 3-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-4-(trimethylazaniumyl)butanoate

3-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-4-(trimethylazaniumyl)butanoate (PubChem CID 156962990) has the molecular formula C27H47NO7 and a molecular weight of 497.67 g/mol. Its IUPAC name is 3-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-4-(trimethylazaniumyl)butanoate
PubChem CID156962990
Molecular FormulaC27H47NO7
Molecular Weight497.67 g/mol
Exact Mass497.34
IUPAC Name3-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-4-(trimethylazaniumyl)butanoate
SMILESCCCCCC(O)/C=C/C1C(=O)CC(O)C1CCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C27H47NO7/c1-5-6-9-12-20(29)15-16-23-22(24(30)18-25(23)31)13-10-7-8-11-14-27(34)35-21(17-26(32)33)19-28(2,3)4/h15-16,20-24,29-30H,5-14,17-19H2,1-4H3/b16-15+
InChIKeyKUXKCGFRIKNJJD-FOCLMDBBSA-N
XLogP2.15
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-4-(trimethylazaniumyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-carboxy-2-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl]-trimethylazanium
CID 156962991
[(2S)-3-hydroxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] docosanoate
CID 157004942
[(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] pentadecanoate
CID 156966609
[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] octanoate
CID 156970033
[(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] tetradecanoate
CID 156966401
[(2R)-2-hydroxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] dodecanoate
CID 157002910
[(2S)-2-hydroxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] dodecanoate
CID 157002911
[(2R)-2-hydroxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] pentadecanoate
CID 157003488
(E,8S)-8-hydroxy-10-[(1S,2R,3R)-3-hydroxy-5-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116223
5-[(1R,2S,5R)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]pentanoic acid
CID 171116238
(E,6S)-6-hydroxy-8-[(1R,2S,3S)-3-hydroxy-5-oxo-2-pentylcyclopentyl]oct-7-enoic acid
CID 171116174
[(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 13-methyltetradecanoate
CID 156971070

Frequently Asked Questions

What is the IUPAC name of 3-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-4-(trimethylazaniumyl)butanoate (CID 156962990) is 3-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-4-(trimethylazaniumyl)butanoate is CCCCCC(O)/C=C/C1C(=O)CC(O)C1CCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-4-(trimethylazaniumyl)butanoate?
The InChIKey is KUXKCGFRIKNJJD-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H47NO7/c1-5-6-9-12-20(29)15-16-23-22(24(30)18-25(23)31)13-10-7-8-11-14-27(34)35-21(17-26(32)33)19-28(2,3)4/h15-16,20-24,29-30H,5-14,17-19H2,1-4H3/b16-15+.
What are the key properties of 3-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-4-(trimethylazaniumyl)butanoate?
3-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-4-(trimethylazaniumyl)butanoate has a molecular weight of 497.67 g/mol, XLogP of 2.15, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156962990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).