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

C38H53FO11Si — CID 134937085

IUPAC[(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-9-(fluoromethoxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-15-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](OCF)CC1OC[C@]13OC(C)=O
InChIInChI=1S/C38H53FO11Si/c1-10-51(11-2,12-3)50-26-19-38(44)33(48-34(43)25-16-14-13-15-17-25)31-36(9,27(46-21-39)18-28-37(31,20-45-28)49-24(6)41)32(42)30(47-23(5)40)29(22(26)4)35(38,7)8/h13-17,26-28,30-31,33,44H,10-12,18-21H2,1-9H3/t26-,27-,28?,30+,31-,33-,36+,37-,38+/m0/s1
InChIKeyZNCRJCUWHMEZBJ-SZHKMMMBSA-N
MW732.91 g/mol
LogP5.63
Rot. Bonds11

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

[(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-9-(fluoromethoxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-15-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 134937085) has the molecular formula C38H53FO11Si and a molecular weight of 732.91 g/mol. Its IUPAC name is [(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-9-(fluoromethoxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-15-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-9-(fluoromethoxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-15-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID134937085
Molecular FormulaC38H53FO11Si
Molecular Weight732.91 g/mol
Exact Mass732.33
IUPAC Name[(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-9-(fluoromethoxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-15-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](OCF)CC1OC[C@]13OC(C)=O
InChIInChI=1S/C38H53FO11Si/c1-10-51(11-2,12-3)50-26-19-38(44)33(48-34(43)25-16-14-13-15-17-25)31-36(9,27(46-21-39)18-28-37(31,20-45-28)49-24(6)41)32(42)30(47-23(5)40)29(22(26)4)35(38,7)8/h13-17,26-28,30-31,33,44H,10-12,18-21H2,1-9H3/t26-,27-,28?,30+,31-,33-,36+,37-,38+/m0/s1
InChIKeyZNCRJCUWHMEZBJ-SZHKMMMBSA-N
XLogP5.63
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.91
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-9-(fluoromethoxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-15-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-9-(fluoromethoxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-15-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-9-(fluoromethoxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-15-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 134937085) is [(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-9-(fluoromethoxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-15-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-9-(fluoromethoxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-15-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-9-(fluoromethoxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-15-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC[Si](CC)(CC)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](OCF)CC1OC[C@]13OC(C)=O.
What is the InChIKey of [(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-9-(fluoromethoxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-15-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is ZNCRJCUWHMEZBJ-SZHKMMMBSA-N. The full InChI is InChI=1S/C38H53FO11Si/c1-10-51(11-2,12-3)50-26-19-38(44)33(48-34(43)25-16-14-13-15-17-25)31-36(9,27(46-21-39)18-28-37(31,20-45-28)49-24(6)41)32(42)30(47-23(5)40)29(22(26)4)35(38,7)8/h13-17,26-28,30-31,33,44H,10-12,18-21H2,1-9H3/t26-,27-,28?,30+,31-,33-,36+,37-,38+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-9-(fluoromethoxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-15-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-9-(fluoromethoxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-15-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 732.91 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-9-(fluoromethoxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-15-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 134937085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).