(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C43H59N3O9S — CID 158049705

About (1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 158049705) has the molecular formula C43H59N3O9S and a molecular weight of 800.06 g/mol. Its IUPAC name is (1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: (1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 158049705
• Molecular Formula: C43H59N3O9S
• Molecular Weight: 800.06 g/mol
• Exact Mass: 799.43
• IUPAC Name: (1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: [2H]C([2H])([2H])C(C)(OC(=O)C[C@@H]1C(=O)N2C[C@H](Oc3nccc4cc(OC(C)C)ccc34)C[C@H]2C(=O)C[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2/C=C\CC[C@@H](C)C[C@H]1C)C([2H])([2H])[2H]
• InChI: InChI=1S/C43H59N3O9S/c1-26(2)53-31-13-14-33-29(20-31)15-18-44-38(33)54-32-21-35-36(47)24-43(40(50)45-56(51,52)42(8)16-17-42)23-30(43)12-10-9-11-27(3)19-28(4)34(39(49)46(35)25-32)22-37(48)55-41(5,6)7/h10,12-15,18,20,26-28,30,32,34-35H,9,11,16-17,19,21-25H2,1-8H3,(H,45,50)/b12-10-/t27-,28-,30-,32-,34+,35+,43-/m1/s1/i5D3,6D3
• InChIKey: IDHLXEZIJKRNKI-CAERHZFNSA-N
• XLogP: 6.69
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.06
LogP ≤ 5	6.69
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 (1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of (1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 158049705) is (1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for (1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for (1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is [2H]C([2H])([2H])C(C)(OC(=O)C[C@@H]1C(=O)N2C[C@H](Oc3nccc4cc(OC(C)C)ccc34)C[C@H]2C(=O)C[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2/C=C\CC[C@@H](C)C[C@H]1C)C([2H])([2H])[2H].

What is the InChIKey of (1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is IDHLXEZIJKRNKI-CAERHZFNSA-N. The full InChI is InChI=1S/C43H59N3O9S/c1-26(2)53-31-13-14-33-29(20-31)15-18-44-38(33)54-32-21-35-36(47)24-43(40(50)45-56(51,52)42(8)16-17-42)23-30(43)12-10-9-11-27(3)19-28(4)34(39(49)46(35)25-32)22-37(48)55-41(5,6)7/h10,12-15,18,20,26-28,30,32,34-35H,9,11,16-17,19,21-25H2,1-8H3,(H,45,50)/b12-10-/t27-,28-,30-,32-,34+,35+,43-/m1/s1/i5D3,6D3.

What are the key properties of (1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 800.06 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 158049705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).