[(1E,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[ethyl(oxo)silyl]-16-hydroxy-7,19,20,20-tetramethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1-en-15-yl] benzoate

C40H58O10Si2 — CID 91069450

About [(1E,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[ethyl(oxo)silyl]-16-hydroxy-7,19,20,20-tetramethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1-en-15-yl] benzoate

[(1E,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[ethyl(oxo)silyl]-16-hydroxy-7,19,20,20-tetramethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1-en-15-yl] benzoate (PubChem CID 91069450) has the molecular formula C40H58O10Si2 and a molecular weight of 755.07 g/mol. Its IUPAC name is [(1E,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[ethyl(oxo)silyl]-16-hydroxy-7,19,20,20-tetramethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1-en-15-yl] benzoate.

Molecular Properties

• Compound Name: [(1E,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[ethyl(oxo)silyl]-16-hydroxy-7,19,20,20-tetramethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1-en-15-yl] benzoate
• PubChem CID: 91069450
• Molecular Formula: C40H58O10Si2
• Molecular Weight: 755.07 g/mol
• Exact Mass: 754.36
• IUPAC Name: [(1E,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[ethyl(oxo)silyl]-16-hydroxy-7,19,20,20-tetramethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1-en-15-yl] benzoate
• SMILES: C=CC1O/C2=C3\C(C)[C@@H]([Si](=O)CC)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O[Si](CC)(CC)CC)[C@@]4(C)[C@@H]2O1)C3(C)C
• InChI: InChI=1S/C40H58O10Si2/c1-11-30-46-32-31-24(6)27(51(44)12-2)22-40(43,37(31,8)9)35(48-36(42)26-19-17-16-18-20-26)33-38(10,34(32)47-30)28(50-52(13-3,14-4)15-5)21-29-39(33,23-45-29)49-25(7)41/h11,16-20,24,27-30,33-35,43H,1,12-15,21-23H2,2-10H3/b32-31+/t24?,27-,28-,29+,30?,33-,34+,35-,38+,39-,40+/m0/s1
• InChIKey: JLUHLJWFDMYNJX-MIBZDODZSA-N
• XLogP: 7.13
• TPSA: 126.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.07
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1E,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[ethyl(oxo)silyl]-16-hydroxy-7,19,20,20-tetramethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1-en-15-yl] benzoate?

The IUPAC name of [(1E,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[ethyl(oxo)silyl]-16-hydroxy-7,19,20,20-tetramethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1-en-15-yl] benzoate (CID 91069450) is [(1E,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[ethyl(oxo)silyl]-16-hydroxy-7,19,20,20-tetramethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1-en-15-yl] benzoate.

What is the SMILES notation for [(1E,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[ethyl(oxo)silyl]-16-hydroxy-7,19,20,20-tetramethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1-en-15-yl] benzoate?

The canonical SMILES for [(1E,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[ethyl(oxo)silyl]-16-hydroxy-7,19,20,20-tetramethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1-en-15-yl] benzoate is C=CC1O/C2=C3\C(C)[C@@H]([Si](=O)CC)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O[Si](CC)(CC)CC)[C@@]4(C)[C@@H]2O1)C3(C)C.

What is the InChIKey of [(1E,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[ethyl(oxo)silyl]-16-hydroxy-7,19,20,20-tetramethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1-en-15-yl] benzoate?

The InChIKey is JLUHLJWFDMYNJX-MIBZDODZSA-N. The full InChI is InChI=1S/C40H58O10Si2/c1-11-30-46-32-31-24(6)27(51(44)12-2)22-40(43,37(31,8)9)35(48-36(42)26-19-17-16-18-20-26)33-38(10,34(32)47-30)28(50-52(13-3,14-4)15-5)21-29-39(33,23-45-29)49-25(7)41/h11,16-20,24,27-30,33-35,43H,1,12-15,21-23H2,2-10H3/b32-31+/t24?,27-,28-,29+,30?,33-,34+,35-,38+,39-,40+/m0/s1.

What are the key properties of [(1E,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[ethyl(oxo)silyl]-16-hydroxy-7,19,20,20-tetramethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1-en-15-yl] benzoate?

[(1E,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[ethyl(oxo)silyl]-16-hydroxy-7,19,20,20-tetramethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1-en-15-yl] benzoate has a molecular weight of 755.07 g/mol, XLogP of 7.13, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1E,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[ethyl(oxo)silyl]-16-hydroxy-7,19,20,20-tetramethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1-en-15-yl] benzoate is sourced from PubChem (CID 91069450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).