(3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,18R)-18-(3,4-dihydro-2H-pyrano[3,2-c]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C44H57F2N3O9S — CID 157416078

About (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,18R)-18-(3,4-dihydro-2H-pyrano[3,2-c]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

(3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,18R)-18-(3,4-dihydro-2H-pyrano[3,2-c]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 157416078) has the molecular formula C44H57F2N3O9S and a molecular weight of 842.01 g/mol. Its IUPAC name is (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,18R)-18-(3,4-dihydro-2H-pyrano[3,2-c]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,18R)-18-(3,4-dihydro-2H-pyrano[3,2-c]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 157416078
• Molecular Formula: C44H57F2N3O9S
• Molecular Weight: 842.01 g/mol
• Exact Mass: 841.38
• IUPAC Name: (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,18R)-18-(3,4-dihydro-2H-pyrano[3,2-c]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: C[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc4c(c5ccccc35)OCCC4)CN2C(=O)C(CC(=O)OC(C)(C)C(C)(F)F)[C@H](C)C1
• InChI: InChI=1S/C44H57F2N3O9S/c1-26-12-7-8-13-28-23-44(28,40(53)48-59(54,55)42(5)17-18-42)24-35(50)34-21-29(57-38-31-15-10-9-14-30(31)37-33(47-38)16-11-19-56-37)25-49(34)39(52)32(27(2)20-26)22-36(51)58-41(3,4)43(6,45)46/h8-10,13-15,26-29,32,34H,7,11-12,16-25H2,1-6H3,(H,48,53)/b13-8-/t26-,27-,28-,29-,32?,34+,44-/m1/s1
• InChIKey: SZRXALNZWNTTCD-DLPFHMPXSA-N
• XLogP: 6.87
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.01
LogP ≤ 5	6.87
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 (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,18R)-18-(3,4-dihydro-2H-pyrano[3,2-c]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,18R)-18-(3,4-dihydro-2H-pyrano[3,2-c]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 157416078) is (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,18R)-18-(3,4-dihydro-2H-pyrano[3,2-c]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

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

The canonical SMILES for (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,18R)-18-(3,4-dihydro-2H-pyrano[3,2-c]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is C[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc4c(c5ccccc35)OCCC4)CN2C(=O)C(CC(=O)OC(C)(C)C(C)(F)F)[C@H](C)C1.

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

The InChIKey is SZRXALNZWNTTCD-DLPFHMPXSA-N. The full InChI is InChI=1S/C44H57F2N3O9S/c1-26-12-7-8-13-28-23-44(28,40(53)48-59(54,55)42(5)17-18-42)24-35(50)34-21-29(57-38-31-15-10-9-14-30(31)37-33(47-38)16-11-19-56-37)25-49(34)39(52)32(27(2)20-26)22-36(51)58-41(3,4)43(6,45)46/h8-10,13-15,26-29,32,34H,7,11-12,16-25H2,1-6H3,(H,48,53)/b13-8-/t26-,27-,28-,29-,32?,34+,44-/m1/s1.

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

(3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,18R)-18-(3,4-dihydro-2H-pyrano[3,2-c]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 842.01 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,18R)-18-(3,4-dihydro-2H-pyrano[3,2-c]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 157416078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).