[(1S,2R,5S,7R,9R,10S,12S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(2,2,2-trifluoroacetyl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-15-yl] 2,2,2-trifluoroacetate

C28H34F6O7 — CID 15966374

About [(1S,2R,5S,7R,9R,10S,12S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(2,2,2-trifluoroacetyl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-15-yl] 2,2,2-trifluoroacetate

[(1S,2R,5S,7R,9R,10S,12S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(2,2,2-trifluoroacetyl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-15-yl] 2,2,2-trifluoroacetate (PubChem CID 15966374) has the molecular formula C28H34F6O7 and a molecular weight of 596.56 g/mol. Its IUPAC name is [(1S,2R,5S,7R,9R,10S,12S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(2,2,2-trifluoroacetyl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-15-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1S,2R,5S,7R,9R,10S,12S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(2,2,2-trifluoroacetyl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-15-yl] 2,2,2-trifluoroacetate
• PubChem CID: 15966374
• Molecular Formula: C28H34F6O7
• Molecular Weight: 596.56 g/mol
• Exact Mass: 596.22
• IUPAC Name: [(1S,2R,5S,7R,9R,10S,12S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(2,2,2-trifluoroacetyl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-15-yl] 2,2,2-trifluoroacetate
• SMILES: CC[C@H]1CCC[C@@H](OC(=O)C(F)(F)F)[C@@H](C)C(=O)[C@H]2C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](OC(=O)C(F)(F)F)C[C@@H]34)[C@@H]2CC(=O)O1
• InChI: InChI=1S/C28H34F6O7/c1-3-15-5-4-6-22(41-26(38)28(32,33)34)13(2)24(36)21-11-19-17(20(21)12-23(35)39-15)8-7-14-9-16(10-18(14)19)40-25(37)27(29,30)31/h7-8,13-22H,3-6,9-12H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-,20+,21+,22-/m1/s1
• InChIKey: LOJQPRKVXBQVQU-FOHNPEAHSA-N
• XLogP: 5.50
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.56
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,7R,9R,10S,12S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(2,2,2-trifluoroacetyl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-15-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1S,2R,5S,7R,9R,10S,12S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(2,2,2-trifluoroacetyl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-15-yl] 2,2,2-trifluoroacetate (CID 15966374) is [(1S,2R,5S,7R,9R,10S,12S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(2,2,2-trifluoroacetyl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-15-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1S,2R,5S,7R,9R,10S,12S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(2,2,2-trifluoroacetyl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-15-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1S,2R,5S,7R,9R,10S,12S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(2,2,2-trifluoroacetyl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-15-yl] 2,2,2-trifluoroacetate is CC[C@H]1CCC[C@@H](OC(=O)C(F)(F)F)[C@@H](C)C(=O)[C@H]2C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](OC(=O)C(F)(F)F)C[C@@H]34)[C@@H]2CC(=O)O1.

What is the InChIKey of [(1S,2R,5S,7R,9R,10S,12S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(2,2,2-trifluoroacetyl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-15-yl] 2,2,2-trifluoroacetate?

The InChIKey is LOJQPRKVXBQVQU-FOHNPEAHSA-N. The full InChI is InChI=1S/C28H34F6O7/c1-3-15-5-4-6-22(41-26(38)28(32,33)34)13(2)24(36)21-11-19-17(20(21)12-23(35)39-15)8-7-14-9-16(10-18(14)19)40-25(37)27(29,30)31/h7-8,13-22H,3-6,9-12H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-,20+,21+,22-/m1/s1.

What are the key properties of [(1S,2R,5S,7R,9R,10S,12S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(2,2,2-trifluoroacetyl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-15-yl] 2,2,2-trifluoroacetate?

[(1S,2R,5S,7R,9R,10S,12S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(2,2,2-trifluoroacetyl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-15-yl] 2,2,2-trifluoroacetate has a molecular weight of 596.56 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5S,7R,9R,10S,12S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(2,2,2-trifluoroacetyl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-15-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 15966374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).