(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C43H54F3N3O10S — CID 147527163

About (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-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,13S,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 147527163) has the molecular formula C43H54F3N3O10S and a molecular weight of 861.98 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-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,13S,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 147527163
• Molecular Formula: C43H54F3N3O10S
• Molecular Weight: 861.98 g/mol
• Exact Mass: 861.35
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: CC[C@@H]1O[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(c5ccccc35)CCCO4)CN2C(=O)[C@H]1CC(=O)OC(C)(C)C(F)(F)F
• InChI: InChI=1S/C43H54F3N3O10S/c1-6-34-31(21-35(51)59-40(3,4)43(44,45)46)38(52)49-24-27(58-37-30-15-10-9-14-28(30)29-16-11-19-56-36(29)47-37)20-32(49)33(50)23-42(22-26(42)13-8-7-12-25(2)57-34)39(53)48-60(54,55)41(5)17-18-41/h8-10,13-15,25-27,31-32,34H,6-7,11-12,16-24H2,1-5H3,(H,48,53)/b13-8-/t25-,26-,27-,31+,32+,34+,42-/m1/s1
• InChIKey: FMIAVBJNVSTSQX-CMPVEBJTSA-N
• XLogP: 6.30
• TPSA: 167.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.98
LogP ≤ 5	6.30
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,13S,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-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,13S,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 147527163) is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-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,13S,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-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,13S,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is CC[C@@H]1O[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(c5ccccc35)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,13S,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is FMIAVBJNVSTSQX-CMPVEBJTSA-N. The full InChI is InChI=1S/C43H54F3N3O10S/c1-6-34-31(21-35(51)59-40(3,4)43(44,45)46)38(52)49-24-27(58-37-30-15-10-9-14-28(30)29-16-11-19-56-36(29)47-37)20-32(49)33(50)23-42(22-26(42)13-8-7-12-25(2)57-34)39(53)48-60(54,55)41(5)17-18-41/h8-10,13-15,25-27,31-32,34H,6-7,11-12,16-24H2,1-5H3,(H,48,53)/b13-8-/t25-,26-,27-,31+,32+,34+,42-/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-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,13S,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 861.98 g/mol, XLogP of 6.30, 9 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,13S,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 147527163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).