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

C31H37F2N3O5S — CID 59526509

IUPAC[(1S,2R,11S,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@]1(C(=O)SCF)CC[C@H]2[C@@H]3C[C@H](C)C4=Cc5c(cnn5-c5ccc(F)nc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C31H37F2N3O5S/c1-17-9-20-21-7-8-31(28(39)42-16-32,41-26(38)15-40-4)30(21,3)12-24(37)27(20)29(2)11-18-13-35-36(23(18)10-22(17)29)19-5-6-25(33)34-14-19/h5-6,10,13-14,17,20-21,24,27,37H,7-9,11-12,15-16H2,1-4H3/t17-,20-,21-,24-,27+,29-,30-,31-/m0/s1
InChIKeyMMUCXMKNWJUWAS-CLYMUVGLSA-N
MW601.72 g/mol
LogP4.92
Rot. Bonds6

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

[(1S,2R,11S,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 2-methoxyacetate (PubChem CID 59526509) has the molecular formula C31H37F2N3O5S and a molecular weight of 601.72 g/mol. Its IUPAC name is [(1S,2R,11S,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[(1S,2R,11S,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 2-methoxyacetate
PubChem CID59526509
Molecular FormulaC31H37F2N3O5S
Molecular Weight601.72 g/mol
Exact Mass601.24
IUPAC Name[(1S,2R,11S,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@]1(C(=O)SCF)CC[C@H]2[C@@H]3C[C@H](C)C4=Cc5c(cnn5-c5ccc(F)nc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C31H37F2N3O5S/c1-17-9-20-21-7-8-31(28(39)42-16-32,41-26(38)15-40-4)30(21,3)12-24(37)27(20)29(2)11-18-13-35-36(23(18)10-22(17)29)19-5-6-25(33)34-14-19/h5-6,10,13-14,17,20-21,24,27,37H,7-9,11-12,15-16H2,1-4H3/t17-,20-,21-,24-,27+,29-,30-,31-/m0/s1
InChIKeyMMUCXMKNWJUWAS-CLYMUVGLSA-N
XLogP4.92
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.72
LogP ≤ 54.92
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,11S,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 2-methoxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,11S,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 2-methoxyacetate?
The IUPAC name of [(1S,2R,11S,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 2-methoxyacetate (CID 59526509) is [(1S,2R,11S,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 2-methoxyacetate.
What is the SMILES notation for [(1S,2R,11S,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 2-methoxyacetate?
The canonical SMILES for [(1S,2R,11S,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 2-methoxyacetate is COCC(=O)O[C@]1(C(=O)SCF)CC[C@H]2[C@@H]3C[C@H](C)C4=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,11S,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 2-methoxyacetate?
The InChIKey is MMUCXMKNWJUWAS-CLYMUVGLSA-N. The full InChI is InChI=1S/C31H37F2N3O5S/c1-17-9-20-21-7-8-31(28(39)42-16-32,41-26(38)15-40-4)30(21,3)12-24(37)27(20)29(2)11-18-13-35-36(23(18)10-22(17)29)19-5-6-25(33)34-14-19/h5-6,10,13-14,17,20-21,24,27,37H,7-9,11-12,15-16H2,1-4H3/t17-,20-,21-,24-,27+,29-,30-,31-/m0/s1.
What are the key properties of [(1S,2R,11S,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 2-methoxyacetate?
[(1S,2R,11S,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 2-methoxyacetate has a molecular weight of 601.72 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,11S,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 2-methoxyacetate is sourced from PubChem (CID 59526509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).