2-methoxyethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-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

C40H51N3O9S — CID 157372322

About 2-methoxyethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-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

2-methoxyethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-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 157372322) has the molecular formula C40H51N3O9S and a molecular weight of 749.93 g/mol. Its IUPAC name is 2-methoxyethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-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: 2-methoxyethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-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: 157372322
• Molecular Formula: C40H51N3O9S
• Molecular Weight: 749.93 g/mol
• Exact Mass: 749.33
• IUPAC Name: 2-methoxyethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-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: COCCOC(=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(C)nc5ccccc45)O3)CN2C1=O
• InChI: InChI=1S/C40H51N3O9S/c1-26-35-30(29-13-9-10-14-31(29)41-26)15-16-39(52-35)23-32-33(44)24-40(37(47)42-53(48,49)38(2)17-18-38)22-28(40)12-8-6-4-5-7-11-27(36(46)43(32)25-39)21-34(45)51-20-19-50-3/h8-10,12-14,27-28,32H,4-7,11,15-25H2,1-3H3,(H,42,47)/b12-8-/t27-,28-,32+,39-,40-/m1/s1
• InChIKey: FAPYPLCKCXDLCO-VRZDWIHBSA-N
• XLogP: 4.89
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.93
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-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 2-methoxyethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-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 157372322) is 2-methoxyethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-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 2-methoxyethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-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 2-methoxyethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-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 COCCOC(=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(C)nc5ccccc45)O3)CN2C1=O.

What is the InChIKey of 2-methoxyethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-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 FAPYPLCKCXDLCO-VRZDWIHBSA-N. The full InChI is InChI=1S/C40H51N3O9S/c1-26-35-30(29-13-9-10-14-31(29)41-26)15-16-39(52-35)23-32-33(44)24-40(37(47)42-53(48,49)38(2)17-18-38)22-28(40)12-8-6-4-5-7-11-27(36(46)43(32)25-39)21-34(45)51-20-19-50-3/h8-10,12-14,27-28,32H,4-7,11,15-25H2,1-3H3,(H,42,47)/b12-8-/t27-,28-,32+,39-,40-/m1/s1.

What are the key properties of 2-methoxyethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-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?

2-methoxyethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-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 749.93 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-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 157372322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).