(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(3,3-dioxo-1,3-oxathiolan-2-yl)cyclohexyl]-2-oxopropyl]-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione

C40H61NO8S — CID 58311057

About (3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(3,3-dioxo-1,3-oxathiolan-2-yl)cyclohexyl]-2-oxopropyl]-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione

(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(3,3-dioxo-1,3-oxathiolan-2-yl)cyclohexyl]-2-oxopropyl]-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione (PubChem CID 58311057) has the molecular formula C40H61NO8S and a molecular weight of 715.99 g/mol. Its IUPAC name is (3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(3,3-dioxo-1,3-oxathiolan-2-yl)cyclohexyl]-2-oxopropyl]-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione.

Molecular Properties

• Compound Name: (3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(3,3-dioxo-1,3-oxathiolan-2-yl)cyclohexyl]-2-oxopropyl]-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione
• PubChem CID: 58311057
• Molecular Formula: C40H61NO8S
• Molecular Weight: 715.99 g/mol
• Exact Mass: 715.41
• IUPAC Name: (3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(3,3-dioxo-1,3-oxathiolan-2-yl)cyclohexyl]-2-oxopropyl]-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione
• SMILES: CC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)CC4CC4)CCCCCCCCCC[C@H](CC(=O)CC4(C5OCCS5(=O)=O)CCCCC4)C(=O)N3C[C@@H]21
• InChI: InChI=1S/C40H61NO8S/c1-39(2)31-26-41-35(34(31)39)32(43)24-28(36(45)33(44)22-27-16-17-27)14-10-7-5-3-4-6-8-11-15-29(37(41)46)23-30(42)25-40(18-12-9-13-19-40)38-49-20-21-50(38,47)48/h27-29,31,34-35,38H,3-26H2,1-2H3/t28-,29-,31+,34+,35-,38?/m1/s1
• InChIKey: AXJDWEWTPYWVSW-WCBSIGALSA-N
• XLogP: 6.58
• TPSA: 131.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.99
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(3,3-dioxo-1,3-oxathiolan-2-yl)cyclohexyl]-2-oxopropyl]-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione?

The IUPAC name of (3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(3,3-dioxo-1,3-oxathiolan-2-yl)cyclohexyl]-2-oxopropyl]-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione (CID 58311057) is (3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(3,3-dioxo-1,3-oxathiolan-2-yl)cyclohexyl]-2-oxopropyl]-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione.

What is the SMILES notation for (3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(3,3-dioxo-1,3-oxathiolan-2-yl)cyclohexyl]-2-oxopropyl]-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione?

The canonical SMILES for (3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(3,3-dioxo-1,3-oxathiolan-2-yl)cyclohexyl]-2-oxopropyl]-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione is CC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)CC4CC4)CCCCCCCCCC[C@H](CC(=O)CC4(C5OCCS5(=O)=O)CCCCC4)C(=O)N3C[C@@H]21.

What is the InChIKey of (3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(3,3-dioxo-1,3-oxathiolan-2-yl)cyclohexyl]-2-oxopropyl]-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione?

The InChIKey is AXJDWEWTPYWVSW-WCBSIGALSA-N. The full InChI is InChI=1S/C40H61NO8S/c1-39(2)31-26-41-35(34(31)39)32(43)24-28(36(45)33(44)22-27-16-17-27)14-10-7-5-3-4-6-8-11-15-29(37(41)46)23-30(42)25-40(18-12-9-13-19-40)38-49-20-21-50(38,47)48/h27-29,31,34-35,38H,3-26H2,1-2H3/t28-,29-,31+,34+,35-,38?/m1/s1.

What are the key properties of (3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(3,3-dioxo-1,3-oxathiolan-2-yl)cyclohexyl]-2-oxopropyl]-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione?

(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(3,3-dioxo-1,3-oxathiolan-2-yl)cyclohexyl]-2-oxopropyl]-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione has a molecular weight of 715.99 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(3,3-dioxo-1,3-oxathiolan-2-yl)cyclohexyl]-2-oxopropyl]-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione is sourced from PubChem (CID 58311057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).