[3-(trifluoromethyl)oxan-3-yl] 2-[(1S,4R,6S,7Z,11R,13S,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-12-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C50H61F3N4O11S2 — CID 159537027

About [3-(trifluoromethyl)oxan-3-yl] 2-[(1S,4R,6S,7Z,11R,13S,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-12-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

[3-(trifluoromethyl)oxan-3-yl] 2-[(1S,4R,6S,7Z,11R,13S,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-12-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 159537027) has the molecular formula C50H61F3N4O11S2 and a molecular weight of 1015.18 g/mol. Its IUPAC name is [3-(trifluoromethyl)oxan-3-yl] 2-[(1S,4R,6S,7Z,11R,13S,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-12-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: [3-(trifluoromethyl)oxan-3-yl] 2-[(1S,4R,6S,7Z,11R,13S,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-12-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 159537027
• Molecular Formula: C50H61F3N4O11S2
• Molecular Weight: 1015.18 g/mol
• Exact Mass: 1014.37
• IUPAC Name: [3-(trifluoromethyl)oxan-3-yl] 2-[(1S,4R,6S,7Z,11R,13S,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-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](Oc3cc(-c4ccc(OC(C)C)cc4)nc(-c4cscn4)c3)CN2C(=O)[C@H]1CC(=O)OC1(C(F)(F)F)CCCOC1
• InChI: InChI=1S/C50H61F3N4O11S2/c1-6-43-37(23-44(59)68-49(50(51,52)53)16-9-19-64-28-49)45(60)57-26-36(67-35-20-38(55-39(21-35)40-27-69-29-54-40)32-12-14-34(15-13-32)65-30(2)3)22-41(57)42(58)25-48(24-33(48)11-8-7-10-31(4)66-43)46(61)56-70(62,63)47(5)17-18-47/h8,11-15,20-21,27,29-31,33,36-37,41,43H,6-7,9-10,16-19,22-26,28H2,1-5H3,(H,56,61)/b11-8-/t31-,33-,36-,37+,41+,43+,48-,49?/m1/s1
• InChIKey: MDSKOYFCBADRAT-NESIXLKRSA-N
• XLogP: 8.17
• TPSA: 189.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.18
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)oxan-3-yl] 2-[(1S,4R,6S,7Z,11R,13S,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-12-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of [3-(trifluoromethyl)oxan-3-yl] 2-[(1S,4R,6S,7Z,11R,13S,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-12-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 159537027) is [3-(trifluoromethyl)oxan-3-yl] 2-[(1S,4R,6S,7Z,11R,13S,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-12-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for [3-(trifluoromethyl)oxan-3-yl] 2-[(1S,4R,6S,7Z,11R,13S,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-12-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for [3-(trifluoromethyl)oxan-3-yl] 2-[(1S,4R,6S,7Z,11R,13S,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-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](Oc3cc(-c4ccc(OC(C)C)cc4)nc(-c4cscn4)c3)CN2C(=O)[C@H]1CC(=O)OC1(C(F)(F)F)CCCOC1.

What is the InChIKey of [3-(trifluoromethyl)oxan-3-yl] 2-[(1S,4R,6S,7Z,11R,13S,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-12-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is MDSKOYFCBADRAT-NESIXLKRSA-N. The full InChI is InChI=1S/C50H61F3N4O11S2/c1-6-43-37(23-44(59)68-49(50(51,52)53)16-9-19-64-28-49)45(60)57-26-36(67-35-20-38(55-39(21-35)40-27-69-29-54-40)32-12-14-34(15-13-32)65-30(2)3)22-41(57)42(58)25-48(24-33(48)11-8-7-10-31(4)66-43)46(61)56-70(62,63)47(5)17-18-47/h8,11-15,20-21,27,29-31,33,36-37,41,43H,6-7,9-10,16-19,22-26,28H2,1-5H3,(H,56,61)/b11-8-/t31-,33-,36-,37+,41+,43+,48-,49?/m1/s1.

What are the key properties of [3-(trifluoromethyl)oxan-3-yl] 2-[(1S,4R,6S,7Z,11R,13S,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-12-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

[3-(trifluoromethyl)oxan-3-yl] 2-[(1S,4R,6S,7Z,11R,13S,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-12-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 1015.18 g/mol, XLogP of 8.17, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(trifluoromethyl)oxan-3-yl] 2-[(1S,4R,6S,7Z,11R,13S,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-12-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 159537027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).