methane;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate

C44H58FN3O8S — CID 158352673

About methane;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate

methane;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate (PubChem CID 158352673) has the molecular formula C44H58FN3O8S and a molecular weight of 808.03 g/mol. Its IUPAC name is methane;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate.

Molecular Properties

• Compound Name: methane;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
• PubChem CID: 158352673
• Molecular Formula: C44H58FN3O8S
• Molecular Weight: 808.03 g/mol
• Exact Mass: 807.39
• IUPAC Name: methane;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
• SMILES: C.CC(C)COC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@]3(CCc4c(c(C5CC5)nc5c(F)cccc45)O3)CN2C1=O
• InChI: InChI=1S/C43H54FN3O8S.CH4/c1-26(2)24-54-35(49)20-28-10-7-5-4-6-8-11-29-21-43(29,40(51)46-56(52,53)41(3)18-19-41)23-34(48)33-22-42(25-47(33)39(28)50)17-16-31-30-12-9-13-32(44)37(30)45-36(27-14-15-27)38(31)55-42;/h8-9,11-13,26-29,33H,4-7,10,14-25H2,1-3H3,(H,46,51);1H4/b11-8-;/t28-,29-,33+,42-,43-;/m1./s1
• InChIKey: GSMVRBIFKFOPSJ-JZVKWVKFSA-N
• XLogP: 7.24
• TPSA: 149.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.03
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

The IUPAC name of methane;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate (CID 158352673) is methane;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate.

What is the SMILES notation for methane;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

The canonical SMILES for methane;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate is C.CC(C)COC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@]3(CCc4c(c(C5CC5)nc5c(F)cccc45)O3)CN2C1=O.

What is the InChIKey of methane;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

The InChIKey is GSMVRBIFKFOPSJ-JZVKWVKFSA-N. The full InChI is InChI=1S/C43H54FN3O8S.CH4/c1-26(2)24-54-35(49)20-28-10-7-5-4-6-8-11-29-21-43(29,40(51)46-56(52,53)41(3)18-19-41)23-34(48)33-22-42(25-47(33)39(28)50)17-16-31-30-12-9-13-32(44)37(30)45-36(27-14-15-27)38(31)55-42;/h8-9,11-13,26-29,33H,4-7,10,14-25H2,1-3H3,(H,46,51);1H4/b11-8-;/t28-,29-,33+,42-,43-;/m1./s1.

What are the key properties of methane;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

methane;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate has a molecular weight of 808.03 g/mol, XLogP of 7.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methane;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate is sourced from PubChem (CID 158352673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).