ethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate

C24H36FNO5S — CID 90797452

IUPACethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate
SMILESCCOC(=O)CCCCCC[C@H]1[C@@H](O)CC(N=O)[C@@H]1CC[C@@H](O)CSc1ccc(F)cc1
InChIInChI=1S/C24H36FNO5S/c1-2-31-24(29)8-6-4-3-5-7-21-20(22(26-30)15-23(21)28)14-11-18(27)16-32-19-12-9-17(25)10-13-19/h9-10,12-13,18,20-23,27-28H,2-8,11,14-16H2,1H3/t18-,20-,21-,22?,23+/m1/s1
InChIKeyAOSNEZIGQCNVPN-IWSFFNPRSA-N
MW469.62 g/mol
LogP5.09
Rot. Bonds15

About ethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate

ethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate (PubChem CID 90797452) has the molecular formula C24H36FNO5S and a molecular weight of 469.62 g/mol. Its IUPAC name is ethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate
PubChem CID90797452
Molecular FormulaC24H36FNO5S
Molecular Weight469.62 g/mol
Exact Mass469.23
IUPAC Nameethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate
SMILESCCOC(=O)CCCCCC[C@H]1[C@@H](O)CC(N=O)[C@@H]1CC[C@@H](O)CSc1ccc(F)cc1
InChIInChI=1S/C24H36FNO5S/c1-2-31-24(29)8-6-4-3-5-7-21-20(22(26-30)15-23(21)28)14-11-18(27)16-32-19-12-9-17(25)10-13-19/h9-10,12-13,18,20-23,27-28H,2-8,11,14-16H2,1H3/t18-,20-,21-,22?,23+/m1/s1
InChIKeyAOSNEZIGQCNVPN-IWSFFNPRSA-N
XLogP5.09
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.62
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 ethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate?
The IUPAC name of ethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate (CID 90797452) is ethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate.
What is the SMILES notation for ethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate?
The canonical SMILES for ethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate is CCOC(=O)CCCCCC[C@H]1[C@@H](O)CC(N=O)[C@@H]1CC[C@@H](O)CSc1ccc(F)cc1.
What is the InChIKey of ethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate?
The InChIKey is AOSNEZIGQCNVPN-IWSFFNPRSA-N. The full InChI is InChI=1S/C24H36FNO5S/c1-2-31-24(29)8-6-4-3-5-7-21-20(22(26-30)15-23(21)28)14-11-18(27)16-32-19-12-9-17(25)10-13-19/h9-10,12-13,18,20-23,27-28H,2-8,11,14-16H2,1H3/t18-,20-,21-,22?,23+/m1/s1.
What are the key properties of ethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate?
ethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate has a molecular weight of 469.62 g/mol, XLogP of 5.09, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,2R,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate is sourced from PubChem (CID 90797452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).