7-[(1S,2R)-2-[2-[(4-fluorophenyl)methyl]-2-hydroxyheptyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid

C26H39FO5S — CID 22802429

IUPAC7-[(1S,2R)-2-[2-[(4-fluorophenyl)methyl]-2-hydroxyheptyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESCCCCCC(O)(CS[C@H]1C(O)CC(=O)[C@@H]1CCCCCCC(=O)O)Cc1ccc(F)cc1
InChIInChI=1S/C26H39FO5S/c1-2-3-8-15-26(32,17-19-11-13-20(27)14-12-19)18-33-25-21(22(28)16-23(25)29)9-6-4-5-7-10-24(30)31/h11-14,21,23,25,29,32H,2-10,15-18H2,1H3,(H,30,31)/t21-,23?,25+,26?/m0/s1
InChIKeyDPAUNLCJLGZQEL-FHACEZIRSA-N
MW482.66 g/mol
LogP5.16
Rot. Bonds16

About 7-[(1S,2R)-2-[2-[(4-fluorophenyl)methyl]-2-hydroxyheptyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid

7-[(1S,2R)-2-[2-[(4-fluorophenyl)methyl]-2-hydroxyheptyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid (PubChem CID 22802429) has the molecular formula C26H39FO5S and a molecular weight of 482.66 g/mol. Its IUPAC name is 7-[(1S,2R)-2-[2-[(4-fluorophenyl)methyl]-2-hydroxyheptyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2R)-2-[2-[(4-fluorophenyl)methyl]-2-hydroxyheptyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
PubChem CID22802429
Molecular FormulaC26H39FO5S
Molecular Weight482.66 g/mol
Exact Mass482.25
IUPAC Name7-[(1S,2R)-2-[2-[(4-fluorophenyl)methyl]-2-hydroxyheptyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESCCCCCC(O)(CS[C@H]1C(O)CC(=O)[C@@H]1CCCCCCC(=O)O)Cc1ccc(F)cc1
InChIInChI=1S/C26H39FO5S/c1-2-3-8-15-26(32,17-19-11-13-20(27)14-12-19)18-33-25-21(22(28)16-23(25)29)9-6-4-5-7-10-24(30)31/h11-14,21,23,25,29,32H,2-10,15-18H2,1H3,(H,30,31)/t21-,23?,25+,26?/m0/s1
InChIKeyDPAUNLCJLGZQEL-FHACEZIRSA-N
XLogP5.16
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 55.16
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-[(1S,2R)-2-[2-[(4-fluorophenyl)methyl]-2-hydroxyheptyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1S,2R)-2-[2-[(4-fluorophenyl)methyl]-2-hydroxyheptyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid (CID 22802429) is 7-[(1S,2R)-2-[2-[(4-fluorophenyl)methyl]-2-hydroxyheptyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2R)-2-[2-[(4-fluorophenyl)methyl]-2-hydroxyheptyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1S,2R)-2-[2-[(4-fluorophenyl)methyl]-2-hydroxyheptyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid is CCCCCC(O)(CS[C@H]1C(O)CC(=O)[C@@H]1CCCCCCC(=O)O)Cc1ccc(F)cc1.
What is the InChIKey of 7-[(1S,2R)-2-[2-[(4-fluorophenyl)methyl]-2-hydroxyheptyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The InChIKey is DPAUNLCJLGZQEL-FHACEZIRSA-N. The full InChI is InChI=1S/C26H39FO5S/c1-2-3-8-15-26(32,17-19-11-13-20(27)14-12-19)18-33-25-21(22(28)16-23(25)29)9-6-4-5-7-10-24(30)31/h11-14,21,23,25,29,32H,2-10,15-18H2,1H3,(H,30,31)/t21-,23?,25+,26?/m0/s1.
What are the key properties of 7-[(1S,2R)-2-[2-[(4-fluorophenyl)methyl]-2-hydroxyheptyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
7-[(1S,2R)-2-[2-[(4-fluorophenyl)methyl]-2-hydroxyheptyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid has a molecular weight of 482.66 g/mol, XLogP of 5.16, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R)-2-[2-[(4-fluorophenyl)methyl]-2-hydroxyheptyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 22802429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).