(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C43H57N3O9S — CID 157136761

About (1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-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,11S,13R,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 157136761) has the molecular formula C43H57N3O9S and a molecular weight of 798.04 g/mol. Its IUPAC name is (1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-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,11S,13R,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 157136761
• Molecular Formula: C43H57N3O9S
• Molecular Weight: 798.04 g/mol
• Exact Mass: 797.42
• IUPAC Name: (1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-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](Oc3nccc4c5c(ccc34)N(C)CCO5)C[C@H]2C(=O)C[C@]2(C(=O)CS(=O)(=O)C3CC3)C[C@H]2/C=C\CC[C@H](C)C[C@H]1C)C([2H])([2H])[2H]
• InChI: InChI=1S/C43H57N3O9S/c1-26-9-7-8-10-28-22-43(28,37(48)25-56(51,52)30-11-12-30)23-36(47)35-20-29(24-46(35)41(50)33(27(2)19-26)21-38(49)55-42(3,4)5)54-40-32-13-14-34-39(31(32)15-16-44-40)53-18-17-45(34)6/h8,10,13-16,26-30,33,35H,7,9,11-12,17-25H2,1-6H3/b10-8-/t26-,27+,28+,29+,33-,35-,43+/m0/s1/i3D3,4D3
• InChIKey: CLRZMQSCSKBXTC-PFCOGSFBSA-N
• XLogP: 5.88
• TPSA: 149.48 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.04
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
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 (1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-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,11S,13R,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 157136761) is (1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for (1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-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,11S,13R,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-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](Oc3nccc4c5c(ccc34)N(C)CCO5)C[C@H]2C(=O)C[C@]2(C(=O)CS(=O)(=O)C3CC3)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,11S,13R,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is CLRZMQSCSKBXTC-PFCOGSFBSA-N. The full InChI is InChI=1S/C43H57N3O9S/c1-26-9-7-8-10-28-22-43(28,37(48)25-56(51,52)30-11-12-30)23-36(47)35-20-29(24-46(35)41(50)33(27(2)19-26)21-38(49)55-42(3,4)5)54-40-32-13-14-34-39(31(32)15-16-44-40)53-18-17-45(34)6/h8,10,13-16,26-30,33,35H,7,9,11-12,17-25H2,1-6H3/b10-8-/t26-,27+,28+,29+,33-,35-,43+/m0/s1/i3D3,4D3.

What are the key properties of (1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-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,11S,13R,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 798.04 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 11 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,11S,13R,14S,18R)-4-(2-cyclopropylsulfonylacetyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 157136761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).