[(1S,3R,5S,6R,7S,10R,12S,13S,15R,18S)-13,17,20,20-tetramethyl-14-oxo-3-phenyl-3,12,15,18-tetrakis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate

C53H92O10Si4 — CID 10942075

IUPAC[(1S,3R,5S,6R,7S,10R,12S,13S,15R,18S)-13,17,20,20-tetramethyl-14-oxo-3-phenyl-3,12,15,18-tetrakis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate
SMILESCC[Si](CC)(CC)O[C@H]1C(=O)[C@]2(C)[C@@H](O[Si](CC)(CC)CC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2O[C@](O[Si](CC)(CC)CC)(c3ccccc3)O[C@]23C[C@H](O[Si](CC)(CC)CC)C(C)=C1C3(C)C
InChIInChI=1S/C53H92O10Si4/c1-18-64(19-2,20-3)59-41-36-52-48(58-53(62-52,40-33-31-30-32-34-40)63-67(27-10,28-11)29-12)46-50(17,47(55)45(44(38(41)13)49(52,15)16)61-66(24-7,25-8)26-9)42(60-65(21-4,22-5)23-6)35-43-51(46,37-56-43)57-39(14)54/h30-34,41-43,45-46,48H,18-29,35-37H2,1-17H3/t41-,42-,43+,45+,46-,48-,50+,51-,52+,53+/m0/s1
InChIKeyHRBOCWPWSQHMSH-VWKXOHIBSA-N
MW1001.65 g/mol
LogP13.20
Rot. Bonds22

About [(1S,3R,5S,6R,7S,10R,12S,13S,15R,18S)-13,17,20,20-tetramethyl-14-oxo-3-phenyl-3,12,15,18-tetrakis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate

[(1S,3R,5S,6R,7S,10R,12S,13S,15R,18S)-13,17,20,20-tetramethyl-14-oxo-3-phenyl-3,12,15,18-tetrakis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate (PubChem CID 10942075) has the molecular formula C53H92O10Si4 and a molecular weight of 1001.65 g/mol. Its IUPAC name is [(1S,3R,5S,6R,7S,10R,12S,13S,15R,18S)-13,17,20,20-tetramethyl-14-oxo-3-phenyl-3,12,15,18-tetrakis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,5S,6R,7S,10R,12S,13S,15R,18S)-13,17,20,20-tetramethyl-14-oxo-3-phenyl-3,12,15,18-tetrakis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate
PubChem CID10942075
Molecular FormulaC53H92O10Si4
Molecular Weight1001.65 g/mol
Exact Mass1000.58
IUPAC Name[(1S,3R,5S,6R,7S,10R,12S,13S,15R,18S)-13,17,20,20-tetramethyl-14-oxo-3-phenyl-3,12,15,18-tetrakis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate
SMILESCC[Si](CC)(CC)O[C@H]1C(=O)[C@]2(C)[C@@H](O[Si](CC)(CC)CC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2O[C@](O[Si](CC)(CC)CC)(c3ccccc3)O[C@]23C[C@H](O[Si](CC)(CC)CC)C(C)=C1C3(C)C
InChIInChI=1S/C53H92O10Si4/c1-18-64(19-2,20-3)59-41-36-52-48(58-53(62-52,40-33-31-30-32-34-40)63-67(27-10,28-11)29-12)46-50(17,47(55)45(44(38(41)13)49(52,15)16)61-66(24-7,25-8)26-9)42(60-65(21-4,22-5)23-6)35-43-51(46,37-56-43)57-39(14)54/h30-34,41-43,45-46,48H,18-29,35-37H2,1-17H3/t41-,42-,43+,45+,46-,48-,50+,51-,52+,53+/m0/s1
InChIKeyHRBOCWPWSQHMSH-VWKXOHIBSA-N
XLogP13.20
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.65
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,3R,5S,6R,7S,10R,12S,13S,15R,18S)-13,17,20,20-tetramethyl-14-oxo-3-phenyl-3,12,15,18-tetrakis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5S,6R,7S,10R,12S,13S,15R,18S)-13,17,20,20-tetramethyl-14-oxo-3-phenyl-3,12,15,18-tetrakis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate?
The IUPAC name of [(1S,3R,5S,6R,7S,10R,12S,13S,15R,18S)-13,17,20,20-tetramethyl-14-oxo-3-phenyl-3,12,15,18-tetrakis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate (CID 10942075) is [(1S,3R,5S,6R,7S,10R,12S,13S,15R,18S)-13,17,20,20-tetramethyl-14-oxo-3-phenyl-3,12,15,18-tetrakis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate.
What is the SMILES notation for [(1S,3R,5S,6R,7S,10R,12S,13S,15R,18S)-13,17,20,20-tetramethyl-14-oxo-3-phenyl-3,12,15,18-tetrakis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate?
The canonical SMILES for [(1S,3R,5S,6R,7S,10R,12S,13S,15R,18S)-13,17,20,20-tetramethyl-14-oxo-3-phenyl-3,12,15,18-tetrakis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate is CC[Si](CC)(CC)O[C@H]1C(=O)[C@]2(C)[C@@H](O[Si](CC)(CC)CC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2O[C@](O[Si](CC)(CC)CC)(c3ccccc3)O[C@]23C[C@H](O[Si](CC)(CC)CC)C(C)=C1C3(C)C.
What is the InChIKey of [(1S,3R,5S,6R,7S,10R,12S,13S,15R,18S)-13,17,20,20-tetramethyl-14-oxo-3-phenyl-3,12,15,18-tetrakis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate?
The InChIKey is HRBOCWPWSQHMSH-VWKXOHIBSA-N. The full InChI is InChI=1S/C53H92O10Si4/c1-18-64(19-2,20-3)59-41-36-52-48(58-53(62-52,40-33-31-30-32-34-40)63-67(27-10,28-11)29-12)46-50(17,47(55)45(44(38(41)13)49(52,15)16)61-66(24-7,25-8)26-9)42(60-65(21-4,22-5)23-6)35-43-51(46,37-56-43)57-39(14)54/h30-34,41-43,45-46,48H,18-29,35-37H2,1-17H3/t41-,42-,43+,45+,46-,48-,50+,51-,52+,53+/m0/s1.
What are the key properties of [(1S,3R,5S,6R,7S,10R,12S,13S,15R,18S)-13,17,20,20-tetramethyl-14-oxo-3-phenyl-3,12,15,18-tetrakis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate?
[(1S,3R,5S,6R,7S,10R,12S,13S,15R,18S)-13,17,20,20-tetramethyl-14-oxo-3-phenyl-3,12,15,18-tetrakis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate has a molecular weight of 1001.65 g/mol, XLogP of 13.20, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5S,6R,7S,10R,12S,13S,15R,18S)-13,17,20,20-tetramethyl-14-oxo-3-phenyl-3,12,15,18-tetrakis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate is sourced from PubChem (CID 10942075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).