7-[(1R,2R,3Z,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-methoxyiminocyclopentyl]heptanoic acid

C25H38FNO5 — CID 58654676

IUPAC7-[(1R,2R,3Z,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-methoxyiminocyclopentyl]heptanoic acid
SMILESCO/N=C1/C[C@H](O)[C@H](CCCCCCC(=O)O)[C@H]1CC[C@@H](O)CCCc1ccccc1F
InChIInChI=1S/C25H38FNO5/c1-32-27-23-17-24(29)21(12-4-2-3-5-14-25(30)31)20(23)16-15-19(28)11-8-10-18-9-6-7-13-22(18)26/h6-7,9,13,19-21,24,28-29H,2-5,8,10-12,14-17H2,1H3,(H,30,31)/b27-23-/t19-,20+,21+,24-/m0/s1
InChIKeyTZPLGOLFKQTHBY-CZAHJHIESA-N
MW451.58 g/mol
LogP4.71
Rot. Bonds15

About 7-[(1R,2R,3Z,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-methoxyiminocyclopentyl]heptanoic acid

7-[(1R,2R,3Z,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-methoxyiminocyclopentyl]heptanoic acid (PubChem CID 58654676) has the molecular formula C25H38FNO5 and a molecular weight of 451.58 g/mol. Its IUPAC name is 7-[(1R,2R,3Z,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-methoxyiminocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3Z,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-methoxyiminocyclopentyl]heptanoic acid
PubChem CID58654676
Molecular FormulaC25H38FNO5
Molecular Weight451.58 g/mol
Exact Mass451.27
IUPAC Name7-[(1R,2R,3Z,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-methoxyiminocyclopentyl]heptanoic acid
SMILESCO/N=C1/C[C@H](O)[C@H](CCCCCCC(=O)O)[C@H]1CC[C@@H](O)CCCc1ccccc1F
InChIInChI=1S/C25H38FNO5/c1-32-27-23-17-24(29)21(12-4-2-3-5-14-25(30)31)20(23)16-15-19(28)11-8-10-18-9-6-7-13-22(18)26/h6-7,9,13,19-21,24,28-29H,2-5,8,10-12,14-17H2,1H3,(H,30,31)/b27-23-/t19-,20+,21+,24-/m0/s1
InChIKeyTZPLGOLFKQTHBY-CZAHJHIESA-N
XLogP4.71
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3Z,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-methoxyiminocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3Z,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-methoxyiminocyclopentyl]heptanoic acid (CID 58654676) is 7-[(1R,2R,3Z,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-methoxyiminocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3Z,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-methoxyiminocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3Z,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-methoxyiminocyclopentyl]heptanoic acid is CO/N=C1/C[C@H](O)[C@H](CCCCCCC(=O)O)[C@H]1CC[C@@H](O)CCCc1ccccc1F.
What is the InChIKey of 7-[(1R,2R,3Z,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-methoxyiminocyclopentyl]heptanoic acid?
The InChIKey is TZPLGOLFKQTHBY-CZAHJHIESA-N. The full InChI is InChI=1S/C25H38FNO5/c1-32-27-23-17-24(29)21(12-4-2-3-5-14-25(30)31)20(23)16-15-19(28)11-8-10-18-9-6-7-13-22(18)26/h6-7,9,13,19-21,24,28-29H,2-5,8,10-12,14-17H2,1H3,(H,30,31)/b27-23-/t19-,20+,21+,24-/m0/s1.
What are the key properties of 7-[(1R,2R,3Z,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-methoxyiminocyclopentyl]heptanoic acid?
7-[(1R,2R,3Z,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-methoxyiminocyclopentyl]heptanoic acid has a molecular weight of 451.58 g/mol, XLogP of 4.71, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3Z,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-methoxyiminocyclopentyl]heptanoic acid is sourced from PubChem (CID 58654676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).