[(1S)-1-cyclopropylethyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-ethyl-9-methoxy-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

C44H57N3O9S — CID 160906184

About [(1S)-1-cyclopropylethyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-ethyl-9-methoxy-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

[(1S)-1-cyclopropylethyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-ethyl-9-methoxy-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 160906184) has the molecular formula C44H57N3O9S and a molecular weight of 804.02 g/mol. Its IUPAC name is [(1S)-1-cyclopropylethyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-ethyl-9-methoxy-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: [(1S)-1-cyclopropylethyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-ethyl-9-methoxy-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: 160906184
• Molecular Formula: C44H57N3O9S
• Molecular Weight: 804.02 g/mol
• Exact Mass: 803.38
• IUPAC Name: [(1S)-1-cyclopropylethyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-ethyl-9-methoxy-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: CCc1nc2ccc(OC)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)O[C@@H](C)C3CC3)C(=O)N2C1
• InChI: InChI=1S/C44H57N3O9S/c1-5-34-39-32(33-22-31(54-4)15-16-35(33)45-34)17-18-43(56-39)24-36-37(48)25-44(41(51)46-57(52,53)42(3)19-20-42)23-30(44)12-10-8-6-7-9-11-29(40(50)47(36)26-43)21-38(49)55-27(2)28-13-14-28/h10,12,15-16,22,27-30,36H,5-9,11,13-14,17-21,23-26H2,1-4H3,(H,46,51)/b12-10-/t27-,29+,30+,36-,43+,44+/m0/s1
• InChIKey: SQEAHUZMPFDSJW-YNOGFBSHSA-N
• XLogP: 6.30
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.02
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyclopropylethyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-ethyl-9-methoxy-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 [(1S)-1-cyclopropylethyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-ethyl-9-methoxy-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 160906184) is [(1S)-1-cyclopropylethyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-ethyl-9-methoxy-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 [(1S)-1-cyclopropylethyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-ethyl-9-methoxy-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 [(1S)-1-cyclopropylethyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-ethyl-9-methoxy-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 CCc1nc2ccc(OC)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)O[C@@H](C)C3CC3)C(=O)N2C1.

What is the InChIKey of [(1S)-1-cyclopropylethyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-ethyl-9-methoxy-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 SQEAHUZMPFDSJW-YNOGFBSHSA-N. The full InChI is InChI=1S/C44H57N3O9S/c1-5-34-39-32(33-22-31(54-4)15-16-35(33)45-34)17-18-43(56-39)24-36-37(48)25-44(41(51)46-57(52,53)42(3)19-20-42)23-30(44)12-10-8-6-7-9-11-29(40(50)47(36)26-43)21-38(49)55-27(2)28-13-14-28/h10,12,15-16,22,27-30,36H,5-9,11,13-14,17-21,23-26H2,1-4H3,(H,46,51)/b12-10-/t27-,29+,30+,36-,43+,44+/m0/s1.

What are the key properties of [(1S)-1-cyclopropylethyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-ethyl-9-methoxy-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?

[(1S)-1-cyclopropylethyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-ethyl-9-methoxy-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 804.02 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-cyclopropylethyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-ethyl-9-methoxy-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 160906184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).