tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-9'-methoxy-1',5'-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-pyrano[2,3-c]quinoline]-14-yl]acetate

C43H55N3O9S — CID 140634733

About tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-9'-methoxy-1',5'-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-pyrano[2,3-c]quinoline]-14-yl]acetate

tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-9'-methoxy-1',5'-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-pyrano[2,3-c]quinoline]-14-yl]acetate (PubChem CID 140634733) has the molecular formula C43H55N3O9S and a molecular weight of 789.99 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-9'-methoxy-1',5'-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-pyrano[2,3-c]quinoline]-14-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-9'-methoxy-1',5'-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-pyrano[2,3-c]quinoline]-14-yl]acetate
• PubChem CID: 140634733
• Molecular Formula: C43H55N3O9S
• Molecular Weight: 789.99 g/mol
• Exact Mass: 789.37
• IUPAC Name: tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-9'-methoxy-1',5'-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-pyrano[2,3-c]quinoline]-14-yl]acetate
• SMILES: COc1ccc2nc(C)c3c(c2c1)C(C)=C[C@]1(C[C@H]2C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C1)O3
• InChI: InChI=1S/C43H55N3O9S/c1-26-21-42(55-37-27(2)44-32-16-15-30(53-7)20-31(32)36(26)37)23-33-34(47)24-43(39(50)45-56(51,52)41(6)17-18-41)22-29(43)14-12-10-8-9-11-13-28(38(49)46(33)25-42)19-35(48)54-40(3,4)5/h12,14-16,20-21,28-29,33H,8-11,13,17-19,22-25H2,1-7H3,(H,45,50)/b14-12-/t28-,29-,33+,42-,43-/m1/s1
• InChIKey: BJOAZHUJTKHLPO-SOGNJYOBSA-N
• XLogP: 6.52
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.99
LogP ≤ 5	6.52
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 tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-9'-methoxy-1',5'-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-pyrano[2,3-c]quinoline]-14-yl]acetate?

The IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-9'-methoxy-1',5'-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-pyrano[2,3-c]quinoline]-14-yl]acetate (CID 140634733) is tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-9'-methoxy-1',5'-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-pyrano[2,3-c]quinoline]-14-yl]acetate.

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

The canonical SMILES for tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-9'-methoxy-1',5'-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-pyrano[2,3-c]quinoline]-14-yl]acetate is COc1ccc2nc(C)c3c(c2c1)C(C)=C[C@]1(C[C@H]2C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C1)O3.

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

The InChIKey is BJOAZHUJTKHLPO-SOGNJYOBSA-N. The full InChI is InChI=1S/C43H55N3O9S/c1-26-21-42(55-37-27(2)44-32-16-15-30(53-7)20-31(32)36(26)37)23-33-34(47)24-43(39(50)45-56(51,52)41(6)17-18-41)22-29(43)14-12-10-8-9-11-13-28(38(49)46(33)25-42)19-35(48)54-40(3,4)5/h12,14-16,20-21,28-29,33H,8-11,13,17-19,22-25H2,1-7H3,(H,45,50)/b14-12-/t28-,29-,33+,42-,43-/m1/s1.

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

tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-9'-methoxy-1',5'-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-pyrano[2,3-c]quinoline]-14-yl]acetate has a molecular weight of 789.99 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-9'-methoxy-1',5'-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-pyrano[2,3-c]quinoline]-14-yl]acetate is sourced from PubChem (CID 140634733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).