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

C24H36FNO5 — CID 90777074

IUPAC7-[(1R,2R,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid
SMILESO=NC1C[C@H](O)[C@H](CCCCCCC(=O)O)[C@H]1CC[C@@H](O)CCCc1ccccc1F
InChIInChI=1S/C24H36FNO5/c25-21-12-6-5-8-17(21)9-7-10-18(27)14-15-19-20(23(28)16-22(19)26-31)11-3-1-2-4-13-24(29)30/h5-6,8,12,18-20,22-23,27-28H,1-4,7,9-11,13-16H2,(H,29,30)/t18-,19+,20+,22?,23-/m0/s1
InChIKeyGSTDIKXSUZNYMM-GFPULUNBSA-N
MW437.55 g/mol
LogP4.85
Rot. Bonds15

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

7-[(1R,2R,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid (PubChem CID 90777074) has the molecular formula C24H36FNO5 and a molecular weight of 437.55 g/mol. Its IUPAC name is 7-[(1R,2R,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid
PubChem CID90777074
Molecular FormulaC24H36FNO5
Molecular Weight437.55 g/mol
Exact Mass437.26
IUPAC Name7-[(1R,2R,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid
SMILESO=NC1C[C@H](O)[C@H](CCCCCCC(=O)O)[C@H]1CC[C@@H](O)CCCc1ccccc1F
InChIInChI=1S/C24H36FNO5/c25-21-12-6-5-8-17(21)9-7-10-18(27)14-15-19-20(23(28)16-22(19)26-31)11-3-1-2-4-13-24(29)30/h5-6,8,12,18-20,22-23,27-28H,1-4,7,9-11,13-16H2,(H,29,30)/t18-,19+,20+,22?,23-/m0/s1
InChIKeyGSTDIKXSUZNYMM-GFPULUNBSA-N
XLogP4.85
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid (CID 90777074) is 7-[(1R,2R,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid is O=NC1C[C@H](O)[C@H](CCCCCCC(=O)O)[C@H]1CC[C@@H](O)CCCc1ccccc1F.
What is the InChIKey of 7-[(1R,2R,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid?
The InChIKey is GSTDIKXSUZNYMM-GFPULUNBSA-N. The full InChI is InChI=1S/C24H36FNO5/c25-21-12-6-5-8-17(21)9-7-10-18(27)14-15-19-20(23(28)16-22(19)26-31)11-3-1-2-4-13-24(29)30/h5-6,8,12,18-20,22-23,27-28H,1-4,7,9-11,13-16H2,(H,29,30)/t18-,19+,20+,22?,23-/m0/s1.
What are the key properties of 7-[(1R,2R,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid?
7-[(1R,2R,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid has a molecular weight of 437.55 g/mol, XLogP of 4.85, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,5S)-2-[(3S)-6-(2-fluorophenyl)-3-hydroxyhexyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid is sourced from PubChem (CID 90777074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).