(1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C₈₈H₁₁₂F₆N₆O₂₀S₂ — CID 157414762

About (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

(1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 157414762) has the molecular formula C₈₈H₁₁₂F₆N₆O₂₀S₂ and a molecular weight of 1752.01 g/mol. Its IUPAC name is (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 157414762
• Molecular Formula: C₈₈H₁₁₂F₆N₆O₂₀S₂
• Molecular Weight: 1752.01 g/mol
• Exact Mass: 1750.73
• IUPAC Name: (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C(F)F)C(=O)N4C3)nc3c(c2c1)CCCO3.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C(F)F)C(=O)N4C3)nc3c(c2c1)CCCO3
• InChI: InChI=1S/2C44H56F3N3O10S/c2*1-25-9-6-7-10-27-21-44(27,41(54)49-61(55,56)43(24-45)14-15-43)22-35(51)34-19-29(23-50(34)39(53)32(26(2)17-25)20-36(52)60-42(3,4)40(46)47)59-38-31-13-12-28(57-5)18-33(31)30-11-8-16-58-37(30)48-38/h2*7,10,12-13,18,25-27,29,32,34,40H,6,8-9,11,14-17,19-24H2,1-5H3,(H,49,54)/b2*10-7-/t25-,26+,27+,29+,32-,34-,44+;25-,26-,27-,29-,32+,34+,44-/m01/s1
• InChIKey: BOSBPXBNIOITQE-JJKCQWOQSA-N
• XLogP: 12.87
• TPSA: 335.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1752.01
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 157414762) is (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C(F)F)C(=O)N4C3)nc3c(c2c1)CCCO3.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C(F)F)C(=O)N4C3)nc3c(c2c1)CCCO3.

What is the InChIKey of (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is BOSBPXBNIOITQE-JJKCQWOQSA-N. The full InChI is InChI=1S/2C44H56F3N3O10S/c2*1-25-9-6-7-10-27-21-44(27,41(54)49-61(55,56)43(24-45)14-15-43)22-35(51)34-19-29(23-50(34)39(53)32(26(2)17-25)20-36(52)60-42(3,4)40(46)47)59-38-31-13-12-28(57-5)18-33(31)30-11-8-16-58-37(30)48-38/h2*7,10,12-13,18,25-27,29,32,34,40H,6,8-9,11,14-17,19-24H2,1-5H3,(H,49,54)/b2*10-7-/t25-,26+,27+,29+,32-,34-,44+;25-,26-,27-,29-,32+,34+,44-/m01/s1.

What are the key properties of (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

(1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 1752.01 g/mol, XLogP of 12.87, 22 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(1,1-difluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 157414762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157414762 — identifiers, structure, computed properties (public domain)

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