7-[(1R,2R,5S)-2-[(3R)-5-(2-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoic acid

C23H36FNO5 — CID 12067120

IUPAC7-[(1R,2R,5S)-2-[(3R)-5-(2-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1[C@@H](O)CC(NO)[C@@H]1CC[C@@H](O)CCc1ccccc1F
InChIInChI=1S/C23H36FNO5/c24-20-9-6-5-7-16(20)11-12-17(26)13-14-18-19(22(27)15-21(18)25-30)8-3-1-2-4-10-23(28)29/h5-7,9,17-19,21-22,25-27,30H,1-4,8,10-15H2,(H,28,29)/t17-,18+,19+,21?,22-/m0/s1
InChIKeyXDOBTWUSORORGN-ZXOZBQOJSA-N
MW425.54 g/mol
LogP3.67
Rot. Bonds14

About 7-[(1R,2R,5S)-2-[(3R)-5-(2-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoic acid

7-[(1R,2R,5S)-2-[(3R)-5-(2-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoic acid (PubChem CID 12067120) has the molecular formula C23H36FNO5 and a molecular weight of 425.54 g/mol. Its IUPAC name is 7-[(1R,2R,5S)-2-[(3R)-5-(2-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,5S)-2-[(3R)-5-(2-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoic acid
PubChem CID12067120
Molecular FormulaC23H36FNO5
Molecular Weight425.54 g/mol
Exact Mass425.26
IUPAC Name7-[(1R,2R,5S)-2-[(3R)-5-(2-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1[C@@H](O)CC(NO)[C@@H]1CC[C@@H](O)CCc1ccccc1F
InChIInChI=1S/C23H36FNO5/c24-20-9-6-5-7-16(20)11-12-17(26)13-14-18-19(22(27)15-21(18)25-30)8-3-1-2-4-10-23(28)29/h5-7,9,17-19,21-22,25-27,30H,1-4,8,10-15H2,(H,28,29)/t17-,18+,19+,21?,22-/m0/s1
InChIKeyXDOBTWUSORORGN-ZXOZBQOJSA-N
XLogP3.67
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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,5S)-2-[(3R)-5-(2-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,5S)-2-[(3R)-5-(2-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoic acid (CID 12067120) is 7-[(1R,2R,5S)-2-[(3R)-5-(2-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,5S)-2-[(3R)-5-(2-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,5S)-2-[(3R)-5-(2-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@H]1[C@@H](O)CC(NO)[C@@H]1CC[C@@H](O)CCc1ccccc1F.
What is the InChIKey of 7-[(1R,2R,5S)-2-[(3R)-5-(2-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoic acid?
The InChIKey is XDOBTWUSORORGN-ZXOZBQOJSA-N. The full InChI is InChI=1S/C23H36FNO5/c24-20-9-6-5-7-16(20)11-12-17(26)13-14-18-19(22(27)15-21(18)25-30)8-3-1-2-4-10-23(28)29/h5-7,9,17-19,21-22,25-27,30H,1-4,8,10-15H2,(H,28,29)/t17-,18+,19+,21?,22-/m0/s1.
What are the key properties of 7-[(1R,2R,5S)-2-[(3R)-5-(2-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoic acid?
7-[(1R,2R,5S)-2-[(3R)-5-(2-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoic acid has a molecular weight of 425.54 g/mol, XLogP of 3.67, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,5S)-2-[(3R)-5-(2-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoic acid is sourced from PubChem (CID 12067120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).