[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-triacetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 4-[2-bromo-1-(trifluoromethoxy)ethyl]benzoate

C43H46BrF3O14 — CID 123131819

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-triacetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 4-[2-bromo-1-(trifluoromethoxy)ethyl]benzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-triacetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 4-[2-bromo-1-(trifluoromethoxy)ethyl]benzoate (PubChem CID 123131819) has the molecular formula C43H46BrF3O14 and a molecular weight of 923.72 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-triacetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 4-[2-bromo-1-(trifluoromethoxy)ethyl]benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-triacetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 4-[2-bromo-1-(trifluoromethoxy)ethyl]benzoate
• PubChem CID: 123131819
• Molecular Formula: C43H46BrF3O14
• Molecular Weight: 923.72 g/mol
• Exact Mass: 922.20
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-triacetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 4-[2-bromo-1-(trifluoromethoxy)ethyl]benzoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(C)=O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)c3ccc(C(CBr)OC(F)(F)F)cc3)C(C)=C1C2(C)C
• InChI: InChI=1S/C43H46BrF3O14/c1-21-28(58-37(52)27-15-13-25(14-16-27)29(19-44)61-43(45,46)47)18-42(54)36(59-38(53)26-11-9-8-10-12-26)34-40(7,35(51)33(57-23(3)49)32(21)39(42,5)6)30(56-22(2)48)17-31-41(34,20-55-31)60-24(4)50/h8-16,28-31,33-34,36,54H,17-20H2,1-7H3/t28-,29?,30-,31+,33+,34-,36-,40+,41-,42+/m0/s1
• InChIKey: GQFJTVIOTZKCQZ-IXDKEPNTSA-N
• XLogP: 6.06
• TPSA: 187.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.72
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-triacetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 4-[2-bromo-1-(trifluoromethoxy)ethyl]benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-triacetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 4-[2-bromo-1-(trifluoromethoxy)ethyl]benzoate (CID 123131819) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-triacetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 4-[2-bromo-1-(trifluoromethoxy)ethyl]benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-triacetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 4-[2-bromo-1-(trifluoromethoxy)ethyl]benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-triacetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 4-[2-bromo-1-(trifluoromethoxy)ethyl]benzoate is CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(C)=O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)c3ccc(C(CBr)OC(F)(F)F)cc3)C(C)=C1C2(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-triacetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 4-[2-bromo-1-(trifluoromethoxy)ethyl]benzoate?

The InChIKey is GQFJTVIOTZKCQZ-IXDKEPNTSA-N. The full InChI is InChI=1S/C43H46BrF3O14/c1-21-28(58-37(52)27-15-13-25(14-16-27)29(19-44)61-43(45,46)47)18-42(54)36(59-38(53)26-11-9-8-10-12-26)34-40(7,35(51)33(57-23(3)49)32(21)39(42,5)6)30(56-22(2)48)17-31-41(34,20-55-31)60-24(4)50/h8-16,28-31,33-34,36,54H,17-20H2,1-7H3/t28-,29?,30-,31+,33+,34-,36-,40+,41-,42+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-triacetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 4-[2-bromo-1-(trifluoromethoxy)ethyl]benzoate?

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-triacetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 4-[2-bromo-1-(trifluoromethoxy)ethyl]benzoate has a molecular weight of 923.72 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-triacetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 4-[2-bromo-1-(trifluoromethoxy)ethyl]benzoate is sourced from PubChem (CID 123131819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).