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

C24H36BrNO5 — CID 58654714

IUPAC7-[(1R,2R,3Z,5S)-2-[(3S)-6-(3-bromophenyl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1[C@@H](O)C/C(=N/O)[C@@H]1CC[C@@H](O)CCCc1cccc(Br)c1
InChIInChI=1S/C24H36BrNO5/c25-18-9-5-7-17(15-18)8-6-10-19(27)13-14-20-21(23(28)16-22(20)26-31)11-3-1-2-4-12-24(29)30/h5,7,9,15,19-21,23,27-28,31H,1-4,6,8,10-14,16H2,(H,29,30)/b26-22-/t19-,20+,21+,23-/m0/s1
InChIKeyQZSBSXRHQSFRRE-JHWQEPTASA-N
MW498.46 g/mol
LogP5.17
Rot. Bonds14

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

7-[(1R,2R,3Z,5S)-2-[(3S)-6-(3-bromophenyl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid (PubChem CID 58654714) has the molecular formula C24H36BrNO5 and a molecular weight of 498.46 g/mol. Its IUPAC name is 7-[(1R,2R,3Z,5S)-2-[(3S)-6-(3-bromophenyl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3Z,5S)-2-[(3S)-6-(3-bromophenyl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid
PubChem CID58654714
Molecular FormulaC24H36BrNO5
Molecular Weight498.46 g/mol
Exact Mass497.18
IUPAC Name7-[(1R,2R,3Z,5S)-2-[(3S)-6-(3-bromophenyl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1[C@@H](O)C/C(=N/O)[C@@H]1CC[C@@H](O)CCCc1cccc(Br)c1
InChIInChI=1S/C24H36BrNO5/c25-18-9-5-7-17(15-18)8-6-10-19(27)13-14-20-21(23(28)16-22(20)26-31)11-3-1-2-4-12-24(29)30/h5,7,9,15,19-21,23,27-28,31H,1-4,6,8,10-14,16H2,(H,29,30)/b26-22-/t19-,20+,21+,23-/m0/s1
InChIKeyQZSBSXRHQSFRRE-JHWQEPTASA-N
XLogP5.17
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.46
LogP ≤ 55.17
H-Bond Donors ≤ 54
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': 'oxime_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-(3-bromophenyl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3Z,5S)-2-[(3S)-6-(3-bromophenyl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid (CID 58654714) is 7-[(1R,2R,3Z,5S)-2-[(3S)-6-(3-bromophenyl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3Z,5S)-2-[(3S)-6-(3-bromophenyl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3Z,5S)-2-[(3S)-6-(3-bromophenyl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@H]1[C@@H](O)C/C(=N/O)[C@@H]1CC[C@@H](O)CCCc1cccc(Br)c1.
What is the InChIKey of 7-[(1R,2R,3Z,5S)-2-[(3S)-6-(3-bromophenyl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid?
The InChIKey is QZSBSXRHQSFRRE-JHWQEPTASA-N. The full InChI is InChI=1S/C24H36BrNO5/c25-18-9-5-7-17(15-18)8-6-10-19(27)13-14-20-21(23(28)16-22(20)26-31)11-3-1-2-4-12-24(29)30/h5,7,9,15,19-21,23,27-28,31H,1-4,6,8,10-14,16H2,(H,29,30)/b26-22-/t19-,20+,21+,23-/m0/s1.
What are the key properties of 7-[(1R,2R,3Z,5S)-2-[(3S)-6-(3-bromophenyl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid?
7-[(1R,2R,3Z,5S)-2-[(3S)-6-(3-bromophenyl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid has a molecular weight of 498.46 g/mol, XLogP of 5.17, 14 rotatable bonds, 4 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-(3-bromophenyl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid is sourced from PubChem (CID 58654714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).