[3-carboxy-2-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl]-trimethylazanium

C27H48NO7+ — CID 156962991

IUPAC[3-carboxy-2-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl]-trimethylazanium
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/p+1/b16-15+
InChIKeyKUXKCGFRIKNJJD-FOCLMDBBSA-O
MW498.68 g/mol
LogP3.48
Rot. Bonds18

About [3-carboxy-2-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl]-trimethylazanium

[3-carboxy-2-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl]-trimethylazanium (PubChem CID 156962991) has the molecular formula C27H48NO7+ and a molecular weight of 498.68 g/mol. Its IUPAC name is [3-carboxy-2-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl]-trimethylazanium
PubChem CID156962991
Molecular FormulaC27H48NO7+
Molecular Weight498.68 g/mol
Exact Mass498.34
IUPAC Name[3-carboxy-2-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl]-trimethylazanium
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/p+1/b16-15+
InChIKeyKUXKCGFRIKNJJD-FOCLMDBBSA-O
XLogP3.48
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.68
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

3-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-4-(trimethylazaniumyl)butanoate
CID 156962990
(E,8S)-8-hydroxy-10-[(1S,2R,3R)-3-hydroxy-5-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116223
[(2S)-3-hydroxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] docosanoate
CID 157004942
(E,6S)-6-hydroxy-8-[(1R,2S,3S)-3-hydroxy-5-oxo-2-pentylcyclopentyl]oct-7-enoic acid
CID 171116174
5-[(1R,2S,5R)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]pentanoic acid
CID 171116238
[(2R)-2-hydroxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] pentadecanoate
CID 157003488
[(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)-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)-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,3R,4S)-4-hydroxy-3-(7-hydroxyheptyl)-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 35021085
[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156997006

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl]-trimethylazanium (CID 156962991) is [3-carboxy-2-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl]-trimethylazanium 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-carboxy-2-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl]-trimethylazanium?
The InChIKey is KUXKCGFRIKNJJD-FOCLMDBBSA-O. 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/p+1/b16-15+.
What are the key properties of [3-carboxy-2-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl]-trimethylazanium?
[3-carboxy-2-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl]-trimethylazanium has a molecular weight of 498.68 g/mol, XLogP of 3.48, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl]-trimethylazanium is sourced from PubChem (CID 156962991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).