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

C42H67NO7S — CID 58311427

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

(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (PubChem CID 58311427) has the molecular formula C42H67NO7S and a molecular weight of 730.06 g/mol. Its IUPAC name is (3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.

Molecular Properties

• Compound Name: (3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
• PubChem CID: 58311427
• Molecular Formula: C42H67NO7S
• Molecular Weight: 730.06 g/mol
• Exact Mass: 729.46
• IUPAC Name: (3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
• SMILES: C[C@H](C1(CC(=O)C[C@H]2CCCCCCCCC[C@@H](C(=O)C(=O)CC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1)S(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C42H67NO7S/c1-28(51(49,50)40(2,3)4)42(21-15-12-16-22-42)26-32(44)24-31-18-14-11-9-7-8-10-13-17-30(38(47)35(46)23-29-19-20-29)25-34(45)37-36-33(41(36,5)6)27-43(37)39(31)48/h28-31,33,36-37H,7-27H2,1-6H3/t28-,30-,31-,33+,36+,37-/m1/s1
• InChIKey: FLSXEKNTQXZTPS-HHGBEBJQSA-N
• XLogP: 8.03
• TPSA: 122.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.06
LogP ≤ 5	8.03
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)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?

The IUPAC name of (3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (CID 58311427) is (3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-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)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?

The canonical SMILES for (3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is C[C@H](C1(CC(=O)C[C@H]2CCCCCCCCC[C@@H](C(=O)C(=O)CC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1)S(=O)(=O)C(C)(C)C.

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

The InChIKey is FLSXEKNTQXZTPS-HHGBEBJQSA-N. The full InChI is InChI=1S/C42H67NO7S/c1-28(51(49,50)40(2,3)4)42(21-15-12-16-22-42)26-32(44)24-31-18-14-11-9-7-8-10-13-17-30(38(47)35(46)23-29-19-20-29)25-34(45)37-36-33(41(36,5)6)27-43(37)39(31)48/h28-31,33,36-37H,7-27H2,1-6H3/t28-,30-,31-,33+,36+,37-/m1/s1.

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

(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione has a molecular weight of 730.06 g/mol, XLogP of 8.03, 10 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)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is sourced from PubChem (CID 58311427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).