(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-2-oxopropyl]-8,8-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione

C40H59F2NO7S — CID 58311062

About (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-2-oxopropyl]-8,8-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione

(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-2-oxopropyl]-8,8-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (PubChem CID 58311062) has the molecular formula C40H59F2NO7S and a molecular weight of 735.97 g/mol. Its IUPAC name is (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-2-oxopropyl]-8,8-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.

Molecular Properties

• Compound Name: (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-2-oxopropyl]-8,8-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
• PubChem CID: 58311062
• Molecular Formula: C40H59F2NO7S
• Molecular Weight: 735.97 g/mol
• Exact Mass: 735.40
• IUPAC Name: (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-2-oxopropyl]-8,8-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
• SMILES: CC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)CC4CC4)CCCCC(F)(F)CCCC[C@H](CC(=O)CC4(C5CCCS5(=O)=O)CCCCC4)C(=O)N3C[C@@H]21
• InChI: InChI=1S/C40H59F2NO7S/c1-38(2)30-25-43-35(34(30)38)31(45)23-27(36(47)32(46)21-26-14-15-26)11-4-8-18-40(41,42)19-9-5-12-28(37(43)48)22-29(44)24-39(16-6-3-7-17-39)33-13-10-20-51(33,49)50/h26-28,30,33-35H,3-25H2,1-2H3/t27-,28-,30+,33?,34+,35-/m1/s1
• InChIKey: GZSLMDRHAZLXPR-UYJVHMBASA-N
• XLogP: 7.25
• TPSA: 122.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.97
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-2-oxopropyl]-8,8-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?

The IUPAC name of (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-2-oxopropyl]-8,8-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (CID 58311062) is (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-2-oxopropyl]-8,8-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.

What is the SMILES notation for (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-2-oxopropyl]-8,8-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?

The canonical SMILES for (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-2-oxopropyl]-8,8-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is CC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)CC4CC4)CCCCC(F)(F)CCCC[C@H](CC(=O)CC4(C5CCCS5(=O)=O)CCCCC4)C(=O)N3C[C@@H]21.

What is the InChIKey of (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-2-oxopropyl]-8,8-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?

The InChIKey is GZSLMDRHAZLXPR-UYJVHMBASA-N. The full InChI is InChI=1S/C40H59F2NO7S/c1-38(2)30-25-43-35(34(30)38)31(45)23-27(36(47)32(46)21-26-14-15-26)11-4-8-18-40(41,42)19-9-5-12-28(37(43)48)22-29(44)24-39(16-6-3-7-17-39)33-13-10-20-51(33,49)50/h26-28,30,33-35H,3-25H2,1-2H3/t27-,28-,30+,33?,34+,35-/m1/s1.

What are the key properties of (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-2-oxopropyl]-8,8-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?

(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-2-oxopropyl]-8,8-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione has a molecular weight of 735.97 g/mol, XLogP of 7.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-2-oxopropyl]-8,8-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is sourced from PubChem (CID 58311062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).