tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-(2-hydroxyethoxy)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate

C90H126N8O20S2Si — CID 158655232

About tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-(2-hydroxyethoxy)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate

tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-(2-hydroxyethoxy)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate (PubChem CID 158655232) has the molecular formula C90H126N8O20S2Si and a molecular weight of 1732.25 g/mol. Its IUPAC name is tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-(2-hydroxyethoxy)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-(2-hydroxyethoxy)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
• PubChem CID: 158655232
• Molecular Formula: C90H126N8O20S2Si
• Molecular Weight: 1732.25 g/mol
• Exact Mass: 1730.83
• IUPAC Name: tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-(2-hydroxyethoxy)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
• SMILES: Cc1nc2ccc(OCCO)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C1.Cc1nc2ccc(OCCO[Si](C)(C)C(C)(C)C)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C1
• InChI: InChI=1S/C48H70N4O10SSi.C42H56N4O10S/c1-31-40-35(36-27-34(18-19-37(36)49-31)59-24-25-60-64(9,10)45(5,6)7)20-21-47(62-40)29-38-41(54)50-48(43(56)51-63(57,58)46(8)22-23-46)28-33(48)17-15-13-11-12-14-16-32(42(55)52(38)30-47)26-39(53)61-44(2,3)4;1-26-35-30(31-22-29(54-20-19-47)13-14-32(31)43-26)15-16-41(56-35)24-33-36(49)44-42(38(51)45-57(52,53)40(5)17-18-40)23-28(42)12-10-8-6-7-9-11-27(37(50)46(33)25-41)21-34(48)55-39(2,3)4/h15,17-19,27,32-33,38H,11-14,16,20-26,28-30H2,1-10H3,(H,50,54)(H,51,56);10,12-14,22,27-28,33,47H,6-9,11,15-21,23-25H2,1-5H3,(H,44,49)(H,45,51)/b17-15-;12-10-/t32-,33-,38+,47-,48-;27-,28-,33+,41-,42-/m11/s1
• InChIKey: ICAXOPDNVGQWBH-ITRZIXPZSA-N
• XLogP: 11.67
• TPSA: 370.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1732.25
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-(2-hydroxyethoxy)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

The IUPAC name of tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-(2-hydroxyethoxy)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate (CID 158655232) is tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-(2-hydroxyethoxy)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-(2-hydroxyethoxy)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

The canonical SMILES for tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-(2-hydroxyethoxy)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate is Cc1nc2ccc(OCCO)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C1.Cc1nc2ccc(OCCO[Si](C)(C)C(C)(C)C)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C1.

What is the InChIKey of tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-(2-hydroxyethoxy)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

The InChIKey is ICAXOPDNVGQWBH-ITRZIXPZSA-N. The full InChI is InChI=1S/C48H70N4O10SSi.C42H56N4O10S/c1-31-40-35(36-27-34(18-19-37(36)49-31)59-24-25-60-64(9,10)45(5,6)7)20-21-47(62-40)29-38-41(54)50-48(43(56)51-63(57,58)46(8)22-23-46)28-33(48)17-15-13-11-12-14-16-32(42(55)52(38)30-47)26-39(53)61-44(2,3)4;1-26-35-30(31-22-29(54-20-19-47)13-14-32(31)43-26)15-16-41(56-35)24-33-36(49)44-42(38(51)45-57(52,53)40(5)17-18-40)23-28(42)12-10-8-6-7-9-11-27(37(50)46(33)25-41)21-34(48)55-39(2,3)4/h15,17-19,27,32-33,38H,11-14,16,20-26,28-30H2,1-10H3,(H,50,54)(H,51,56);10,12-14,22,27-28,33,47H,6-9,11,15-21,23-25H2,1-5H3,(H,44,49)(H,45,51)/b17-15-;12-10-/t32-,33-,38+,47-,48-;27-,28-,33+,41-,42-/m11/s1.

What are the key properties of tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-(2-hydroxyethoxy)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-(2-hydroxyethoxy)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate has a molecular weight of 1732.25 g/mol, XLogP of 11.67, 18 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-(2-hydroxyethoxy)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate is sourced from PubChem (CID 158655232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).