[(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C43H55N3O9S — CID 157141977

About [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

[(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 157141977) has the molecular formula C43H55N3O9S and a molecular weight of 789.99 g/mol. Its IUPAC name is [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 157141977
• Molecular Formula: C43H55N3O9S
• Molecular Weight: 789.99 g/mol
• Exact Mass: 789.37
• IUPAC Name: [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: CCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC5C[C@@H]6C[C@@H]6C5)C(=O)N4C3)nccc2c1
• InChI: InChI=1S/C43H55N3O9S/c1-4-53-31-9-12-35-27(17-31)13-14-44-40(35)55-33-20-37-38(47)23-43(42(50)45-56(51,52)34-10-11-34)22-30(43)8-6-5-7-25(2)15-26(3)36(41(49)46(37)24-33)21-39(48)54-32-18-28-16-29(28)19-32/h6,8-9,12-14,17,25-26,28-30,32-34,36-37H,4-5,7,10-11,15-16,18-24H2,1-3H3,(H,45,50)/b8-6-/t25-,26-,28-,29+,30-,32?,33-,36+,37+,43-/m1/s1
• InChIKey: SQGJAXSSNRAYSZ-UWXFCQAUSA-N
• XLogP: 5.92
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.99
LogP ≤ 5	5.92
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 [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 157141977) is [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is CCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC5C[C@@H]6C[C@@H]6C5)C(=O)N4C3)nccc2c1.

What is the InChIKey of [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is SQGJAXSSNRAYSZ-UWXFCQAUSA-N. The full InChI is InChI=1S/C43H55N3O9S/c1-4-53-31-9-12-35-27(17-31)13-14-44-40(35)55-33-20-37-38(47)23-43(42(50)45-56(51,52)34-10-11-34)22-30(43)8-6-5-7-25(2)15-26(3)36(41(49)46(37)24-33)21-39(48)54-32-18-28-16-29(28)19-32/h6,8-9,12-14,17,25-26,28-30,32-34,36-37H,4-5,7,10-11,15-16,18-24H2,1-3H3,(H,45,50)/b8-6-/t25-,26-,28-,29+,30-,32?,33-,36+,37+,43-/m1/s1.

What are the key properties of [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

[(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 789.99 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 157141977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).