[(2S,4S)-4-hydroxypentan-2-yl] 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate

C27H43FO6S — CID 24860277

About [(2S,4S)-4-hydroxypentan-2-yl] 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate

[(2S,4S)-4-hydroxypentan-2-yl] 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate (PubChem CID 24860277) has the molecular formula C27H43FO6S and a molecular weight of 514.70 g/mol. Its IUPAC name is [(2S,4S)-4-hydroxypentan-2-yl] 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate.

Molecular Properties

• Compound Name: [(2S,4S)-4-hydroxypentan-2-yl] 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
• PubChem CID: 24860277
• Molecular Formula: C27H43FO6S
• Molecular Weight: 514.70 g/mol
• Exact Mass: 514.28
• IUPAC Name: [(2S,4S)-4-hydroxypentan-2-yl] 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
• SMILES: C[C@H](O)C[C@H](C)OC(=O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CSc2ccccc2F)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C27H43FO6S/c1-18(29)15-19(2)34-27(33)12-6-4-3-5-9-21-22(25(32)16-24(21)31)14-13-20(30)17-35-26-11-8-7-10-23(26)28/h7-8,10-11,18-22,24-25,29-32H,3-6,9,12-17H2,1-2H3/t18-,19-,20+,21+,22+,24-,25+/m0/s1
• InChIKey: KAQCLVTYMWZGGO-LSHGYBQWSA-N
• XLogP: 4.46
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.70
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-hydroxypentan-2-yl] 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate?

The IUPAC name of [(2S,4S)-4-hydroxypentan-2-yl] 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate (CID 24860277) is [(2S,4S)-4-hydroxypentan-2-yl] 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate.

What is the SMILES notation for [(2S,4S)-4-hydroxypentan-2-yl] 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate?

The canonical SMILES for [(2S,4S)-4-hydroxypentan-2-yl] 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate is C[C@H](O)C[C@H](C)OC(=O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CSc2ccccc2F)[C@H](O)C[C@@H]1O.

What is the InChIKey of [(2S,4S)-4-hydroxypentan-2-yl] 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate?

The InChIKey is KAQCLVTYMWZGGO-LSHGYBQWSA-N. The full InChI is InChI=1S/C27H43FO6S/c1-18(29)15-19(2)34-27(33)12-6-4-3-5-9-21-22(25(32)16-24(21)31)14-13-20(30)17-35-26-11-8-7-10-23(26)28/h7-8,10-11,18-22,24-25,29-32H,3-6,9,12-17H2,1-2H3/t18-,19-,20+,21+,22+,24-,25+/m0/s1.

What are the key properties of [(2S,4S)-4-hydroxypentan-2-yl] 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate?

[(2S,4S)-4-hydroxypentan-2-yl] 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate has a molecular weight of 514.70 g/mol, XLogP of 4.46, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S)-4-hydroxypentan-2-yl] 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate is sourced from PubChem (CID 24860277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).