[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate

C30H33F2N3O5S — CID 46913533

IUPAC[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@]1(C(=O)SCF)CC[C@H]2[C@@H]3C=CC4=Cc5c(cnn5-c5ccc(F)nc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C30H33F2N3O5S/c1-28-11-17-13-34-35(19-5-7-24(32)33-14-19)22(17)10-18(28)4-6-20-21-8-9-30(27(38)41-16-31,40-25(37)15-39-3)29(21,2)12-23(36)26(20)28/h4-7,10,13-14,20-21,23,26,36H,8-9,11-12,15-16H2,1-3H3/t20-,21-,23-,26+,28-,29-,30-/m0/s1
InChIKeyXKAHOWUVFKRLDC-JKLLTQTMSA-N
MW585.67 g/mol
LogP4.45
Rot. Bonds6

About [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate

[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate (PubChem CID 46913533) has the molecular formula C30H33F2N3O5S and a molecular weight of 585.67 g/mol. Its IUPAC name is [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate
PubChem CID46913533
Molecular FormulaC30H33F2N3O5S
Molecular Weight585.67 g/mol
Exact Mass585.21
IUPAC Name[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@]1(C(=O)SCF)CC[C@H]2[C@@H]3C=CC4=Cc5c(cnn5-c5ccc(F)nc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C30H33F2N3O5S/c1-28-11-17-13-34-35(19-5-7-24(32)33-14-19)22(17)10-18(28)4-6-20-21-8-9-30(27(38)41-16-31,40-25(37)15-39-3)29(21,2)12-23(36)26(20)28/h4-7,10,13-14,20-21,23,26,36H,8-9,11-12,15-16H2,1-3H3/t20-,21-,23-,26+,28-,29-,30-/m0/s1
InChIKeyXKAHOWUVFKRLDC-JKLLTQTMSA-N
XLogP4.45
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.67
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate?
The IUPAC name of [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate (CID 46913533) is [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate.
What is the SMILES notation for [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate?
The canonical SMILES for [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate is COCC(=O)O[C@]1(C(=O)SCF)CC[C@H]2[C@@H]3C=CC4=Cc5c(cnn5-c5ccc(F)nc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.
What is the InChIKey of [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate?
The InChIKey is XKAHOWUVFKRLDC-JKLLTQTMSA-N. The full InChI is InChI=1S/C30H33F2N3O5S/c1-28-11-17-13-34-35(19-5-7-24(32)33-14-19)22(17)10-18(28)4-6-20-21-8-9-30(27(38)41-16-31,40-25(37)15-39-3)29(21,2)12-23(36)26(20)28/h4-7,10,13-14,20-21,23,26,36H,8-9,11-12,15-16H2,1-3H3/t20-,21-,23-,26+,28-,29-,30-/m0/s1.
What are the key properties of [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate?
[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate has a molecular weight of 585.67 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate is sourced from PubChem (CID 46913533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).