(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[(8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C45H57F4N3O10S — CID 158606468

About (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[(8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[(8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 158606468) has the molecular formula C45H57F4N3O10S and a molecular weight of 908.02 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[(8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[(8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 158606468
• Molecular Formula: C45H57F4N3O10S
• Molecular Weight: 908.02 g/mol
• Exact Mass: 907.37
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[(8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc4c(c5cc(OC)c(F)cc35)CCCO4)CN2C(=O)[C@H]1CC(=O)OC(C)(C)C(F)(F)F
• InChI: InChI=1S/C45H57F4N3O10S/c1-7-26-17-25(2)11-8-9-12-27-22-44(27,41(56)51-63(57,58)43(5)14-15-43)23-35(53)34-18-28(24-52(34)40(55)30(26)21-37(54)62-42(3,4)45(47,48)49)61-39-32-19-33(46)36(59-6)20-31(32)29-13-10-16-60-38(29)50-39/h9,12,19-20,25-28,30,34H,7-8,10-11,13-18,21-24H2,1-6H3,(H,51,56)/b12-9-/t25-,26-,27-,28-,30+,34+,44-/m1/s1
• InChIKey: HWHFPKCNJFVSGC-HXPKOOCRSA-N
• XLogP: 7.31
• TPSA: 167.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.02
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[(8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[(8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 158606468) is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[(8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-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 (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[(8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[(8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc4c(c5cc(OC)c(F)cc35)CCCO4)CN2C(=O)[C@H]1CC(=O)OC(C)(C)C(F)(F)F.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[(8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is HWHFPKCNJFVSGC-HXPKOOCRSA-N. The full InChI is InChI=1S/C45H57F4N3O10S/c1-7-26-17-25(2)11-8-9-12-27-22-44(27,41(56)51-63(57,58)43(5)14-15-43)23-35(53)34-18-28(24-52(34)40(55)30(26)21-37(54)62-42(3,4)45(47,48)49)61-39-32-19-33(46)36(59-6)20-31(32)29-13-10-16-60-38(29)50-39/h9,12,19-20,25-28,30,34H,7-8,10-11,13-18,21-24H2,1-6H3,(H,51,56)/b12-9-/t25-,26-,27-,28-,30+,34+,44-/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[(8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[(8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-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 908.02 g/mol, XLogP of 7.31, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[(8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-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 158606468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).