(Z)-7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-imidazol-1-yl-5-oxocyclopentyl]hept-5-enoic acid

C23H34N2O4 — CID 44578304

IUPAC(Z)-7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-imidazol-1-yl-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](n2ccnc2)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C23H34N2O4/c1-2-3-6-9-18(26)12-13-19-20(10-7-4-5-8-11-23(28)29)22(27)16-21(19)25-15-14-24-17-25/h4,7,12-15,17-21,26H,2-3,5-6,8-11,16H2,1H3,(H,28,29)/b7-4-,13-12+/t18-,19+,20+,21+/m0/s1
InChIKeyBSCLOEYKOFPVRZ-VLTJKTHFSA-N
MW402.54 g/mol
LogP4.33
Rot. Bonds13

About (Z)-7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-imidazol-1-yl-5-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-imidazol-1-yl-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 44578304) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-imidazol-1-yl-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-imidazol-1-yl-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID44578304
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Name(Z)-7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-imidazol-1-yl-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](n2ccnc2)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C23H34N2O4/c1-2-3-6-9-18(26)12-13-19-20(10-7-4-5-8-11-23(28)29)22(27)16-21(19)25-15-14-24-17-25/h4,7,12-15,17-21,26H,2-3,5-6,8-11,16H2,1H3,(H,28,29)/b7-4-,13-12+/t18-,19+,20+,21+/m0/s1
InChIKeyBSCLOEYKOFPVRZ-VLTJKTHFSA-N
XLogP4.33
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-imidazol-1-yl-5-oxocyclopentyl]hept-5-enoic acid with MolForge

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Related Compounds

7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 9691
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 11581143
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 172878425
(Z)-7-[(1S,2R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71195864
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 171042328
(Z)-7-[(1R,2R)-3-[4-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 163735411
(E,5R)-5-hydroxy-7-[(2R,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 52921960
(E,5R)-5-hydroxy-7-[(1S,2S,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 131840029
7-[2-(3-hydroxyoct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
CID 70607513
(2R,3R,4R)-2-[(E)-7,7-dihydroxyhept-2-enyl]-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 70967806
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71031886
sodium (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 23667543

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-imidazol-1-yl-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-imidazol-1-yl-5-oxocyclopentyl]hept-5-enoic acid (CID 44578304) is (Z)-7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-imidazol-1-yl-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-imidazol-1-yl-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-imidazol-1-yl-5-oxocyclopentyl]hept-5-enoic acid is CCCCC[C@H](O)/C=C/[C@H]1[C@H](n2ccnc2)CC(=O)[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-imidazol-1-yl-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is BSCLOEYKOFPVRZ-VLTJKTHFSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-2-3-6-9-18(26)12-13-19-20(10-7-4-5-8-11-23(28)29)22(27)16-21(19)25-15-14-24-17-25/h4,7,12-15,17-21,26H,2-3,5-6,8-11,16H2,1H3,(H,28,29)/b7-4-,13-12+/t18-,19+,20+,21+/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-imidazol-1-yl-5-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-imidazol-1-yl-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 402.54 g/mol, XLogP of 4.33, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-imidazol-1-yl-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 44578304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).