tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C43H53N3O8S — CID 159964554

About tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 159964554) has the molecular formula C43H53N3O8S and a molecular weight of 771.98 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 159964554
• Molecular Formula: C43H53N3O8S
• Molecular Weight: 771.98 g/mol
• Exact Mass: 771.36
• IUPAC Name: tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: C[C@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4c4ccccc34)CN2C(=O)[C@@H](CC(=O)OC(C)(C)C)[C@H](C)C1
• InChI: InChI=1S/C43H53N3O8S/c1-26-12-6-7-13-28-23-43(28,41(50)45-55(51,52)30-18-19-30)24-37(47)36-21-29(25-46(36)40(49)34(27(2)20-26)22-38(48)54-42(3,4)5)53-39-33-16-9-8-14-31(33)32-15-10-11-17-35(32)44-39/h7-11,13-17,26-30,34,36H,6,12,18-25H2,1-5H3,(H,45,50)/b13-7-/t26-,27+,28+,29+,34-,36-,43+/m0/s1
• InChIKey: DUFNTCJVDKARCF-AJYFKNKKSA-N
• XLogP: 6.67
• TPSA: 149.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.98
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 159964554) is tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is C[C@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4c4ccccc34)CN2C(=O)[C@@H](CC(=O)OC(C)(C)C)[C@H](C)C1.

What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is DUFNTCJVDKARCF-AJYFKNKKSA-N. The full InChI is InChI=1S/C43H53N3O8S/c1-26-12-6-7-13-28-23-43(28,41(50)45-55(51,52)30-18-19-30)24-37(47)36-21-29(25-46(36)40(49)34(27(2)20-26)22-38(48)54-42(3,4)5)53-39-33-16-9-8-14-31(33)32-15-10-11-17-35(32)44-39/h7-11,13-17,26-30,34,36H,6,12,18-25H2,1-5H3,(H,45,50)/b13-7-/t26-,27+,28+,29+,34-,36-,43+/m0/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 771.98 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 159964554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).