[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C40H51F3N2O11S — CID 158040864

About [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 158040864) has the molecular formula C40H51F3N2O11S and a molecular weight of 824.91 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
• PubChem CID: 158040864
• Molecular Formula: C40H51F3N2O11S
• Molecular Weight: 824.91 g/mol
• Exact Mass: 824.32
• IUPAC Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
• 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](OC(=O)c3ccc4c(c3)OCCO4)CN2C(=O)[C@@H](CC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1
• InChI: InChI=1S/C40H51F3N2O11S/c1-23-8-6-7-9-26-20-39(26,36(50)44-57(51,52)38(5)12-13-38)21-30(46)29-18-27(55-35(49)25-10-11-31-32(17-25)54-15-14-53-31)22-45(29)34(48)28(24(2)16-23)19-33(47)56-37(3,4)40(41,42)43/h7,9-11,17,23-24,26-29H,6,8,12-16,18-22H2,1-5H3,(H,44,50)/b9-7-/t23-,24-,26-,27-,28+,29+,39-/m1/s1
• InChIKey: UUMYLRGVCFIWTK-UAPBYYBWSA-N
• XLogP: 5.45
• TPSA: 171.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.91
LogP ≤ 5	5.45
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 [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?

The IUPAC name of [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 158040864) is [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

What is the SMILES notation for [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?

The canonical SMILES for [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate 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](OC(=O)c3ccc4c(c3)OCCO4)CN2C(=O)[C@@H](CC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1.

What is the InChIKey of [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?

The InChIKey is UUMYLRGVCFIWTK-UAPBYYBWSA-N. The full InChI is InChI=1S/C40H51F3N2O11S/c1-23-8-6-7-9-26-20-39(26,36(50)44-57(51,52)38(5)12-13-38)21-30(46)29-18-27(55-35(49)25-10-11-31-32(17-25)54-15-14-53-31)22-45(29)34(48)28(24(2)16-23)19-33(47)56-37(3,4)40(41,42)43/h7,9-11,17,23-24,26-29H,6,8,12-16,18-22H2,1-5H3,(H,44,50)/b9-7-/t23-,24-,26-,27-,28+,29+,39-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?

[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 824.91 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 158040864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).