[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,4R,5S,6R)-4,5-bis(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C61H104O15Si4 — CID 11170779

IUPAC[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,4R,5S,6R)-4,5-bis(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC[Si](CC)(CC)OC[C@H]1O[C@H](O[C@H]2C[C@@]3(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(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)C[C@@H](O[Si](CC)(CC)CC)[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C61H104O15Si4/c1-19-77(20-2,21-3)68-39-47-52(76-80(28-10,29-11)30-12)45(74-78(22-4,23-5)24-6)36-50(71-47)70-46-38-61(66)56(72-57(65)44-34-32-31-33-35-44)54-59(18,55(64)53(69-42(14)62)51(41(46)13)58(61,16)17)48(75-79(25-7,26-8)27-9)37-49-60(54,40-67-49)73-43(15)63/h31-35,45-50,52-54,56,66H,19-30,36-40H2,1-18H3/t45-,46+,47-,48+,49-,50+,52-,53-,54-,56+,59-,60+,61-/m1/s1
InChIKeyNSGWCSFDHUPBDT-OEGYIPCRSA-N
MW1189.83 g/mol
LogP12.62
Rot. Bonds27

About [(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,4R,5S,6R)-4,5-bis(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,4R,5S,6R)-4,5-bis(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 11170779) has the molecular formula C61H104O15Si4 and a molecular weight of 1189.83 g/mol. Its IUPAC name is [(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,4R,5S,6R)-4,5-bis(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,4R,5S,6R)-4,5-bis(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID11170779
Molecular FormulaC61H104O15Si4
Molecular Weight1189.83 g/mol
Exact Mass1188.65
IUPAC Name[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,4R,5S,6R)-4,5-bis(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC[Si](CC)(CC)OC[C@H]1O[C@H](O[C@H]2C[C@@]3(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(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)C[C@@H](O[Si](CC)(CC)CC)[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C61H104O15Si4/c1-19-77(20-2,21-3)68-39-47-52(76-80(28-10,29-11)30-12)45(74-78(22-4,23-5)24-6)36-50(71-47)70-46-38-61(66)56(72-57(65)44-34-32-31-33-35-44)54-59(18,55(64)53(69-42(14)62)51(41(46)13)58(61,16)17)48(75-79(25-7,26-8)27-9)37-49-60(54,40-67-49)73-43(15)63/h31-35,45-50,52-54,56,66H,19-30,36-40H2,1-18H3/t45-,46+,47-,48+,49-,50+,52-,53-,54-,56+,59-,60+,61-/m1/s1
InChIKeyNSGWCSFDHUPBDT-OEGYIPCRSA-N
XLogP12.62
TPSA180.81 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001189.83
LogP ≤ 512.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,4R,5S,6R)-4,5-bis(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,15-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11007332
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-amino-3-(furan-2-yl)-2-triethylsilyloxypropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 101054523
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopropanecarbonyloxy)-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10818678
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(ethylcarbamoyloxy)-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10556889
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-15-(3-oxo-3-phenylpropanoyl)oxy-12-phenylmethoxycarbonyloxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11263118
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(Z)-3-benzamido-3-pyridin-4-ylprop-2-enoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10581735
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-ethenylbenzoate
CID 101160298
[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,12,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 58864561
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3S)-3-phenyl-2-phenylmethoxy-3-(phenylmethoxycarbonylamino)propanoyl]oxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11967600
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11967592
[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,15-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10417641
3-O-tert-butyl 5-O-[(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4,12-diacetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
CID 10260412

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,4R,5S,6R)-4,5-bis(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,4R,5S,6R)-4,5-bis(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 11170779) is [(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,4R,5S,6R)-4,5-bis(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,4R,5S,6R)-4,5-bis(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,4R,5S,6R)-4,5-bis(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC[Si](CC)(CC)OC[C@H]1O[C@H](O[C@H]2C[C@@]3(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(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)C[C@@H](O[Si](CC)(CC)CC)[C@H]1O[Si](CC)(CC)CC.
What is the InChIKey of [(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,4R,5S,6R)-4,5-bis(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is NSGWCSFDHUPBDT-OEGYIPCRSA-N. The full InChI is InChI=1S/C61H104O15Si4/c1-19-77(20-2,21-3)68-39-47-52(76-80(28-10,29-11)30-12)45(74-78(22-4,23-5)24-6)36-50(71-47)70-46-38-61(66)56(72-57(65)44-34-32-31-33-35-44)54-59(18,55(64)53(69-42(14)62)51(41(46)13)58(61,16)17)48(75-79(25-7,26-8)27-9)37-49-60(54,40-67-49)73-43(15)63/h31-35,45-50,52-54,56,66H,19-30,36-40H2,1-18H3/t45-,46+,47-,48+,49-,50+,52-,53-,54-,56+,59-,60+,61-/m1/s1.
What are the key properties of [(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,4R,5S,6R)-4,5-bis(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,4R,5S,6R)-4,5-bis(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 1189.83 g/mol, XLogP of 12.62, 27 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,4R,5S,6R)-4,5-bis(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 11170779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).