[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]oxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C56H81NO16Si — CID 10079775

IUPAC[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]oxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCCOC(C)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O[Si](CC)(CC)CC)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C56H81NO16Si/c1-15-65-36(8)68-44(39(29-37-25-21-19-22-26-37)57-51(63)72-52(9,10)11)50(62)69-40-31-56(64)48(70-49(61)38-27-23-20-24-28-38)46-54(14,47(60)45(67-34(6)58)43(33(40)5)53(56,12)13)41(73-74(16-2,17-3)18-4)30-42-55(46,32-66-42)71-35(7)59/h19-28,36,39-42,44-48,60,64H,15-18,29-32H2,1-14H3,(H,57,63)/t36?,39-,40-,41-,42+,44+,45+,46-,47-,48-,54+,55-,56+/m0/s1
InChIKeyOGTUSISFOZCDTE-QWHSBUNQSA-N
MW1052.34 g/mol
LogP7.93
Rot. Bonds19

About [(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]oxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]oxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 10079775) has the molecular formula C56H81NO16Si and a molecular weight of 1052.34 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]oxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]oxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID10079775
Molecular FormulaC56H81NO16Si
Molecular Weight1052.34 g/mol
Exact Mass1051.53
IUPAC Name[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]oxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCCOC(C)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O[Si](CC)(CC)CC)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C56H81NO16Si/c1-15-65-36(8)68-44(39(29-37-25-21-19-22-26-37)57-51(63)72-52(9,10)11)50(62)69-40-31-56(64)48(70-49(61)38-27-23-20-24-28-38)46-54(14,47(60)45(67-34(6)58)43(33(40)5)53(56,12)13)41(73-74(16-2,17-3)18-4)30-42-55(46,32-66-42)71-35(7)59/h19-28,36,39-42,44-48,60,64H,15-18,29-32H2,1-14H3,(H,57,63)/t36?,39-,40-,41-,42+,44+,45+,46-,47-,48-,54+,55-,56+/m0/s1
InChIKeyOGTUSISFOZCDTE-QWHSBUNQSA-N
XLogP7.93
TPSA220.91 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.34
LogP ≤ 57.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]oxy-1,11-dihydroxy-10,14,17,17-tetramethyl-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,10R,11R,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]oxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10102534
[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10328705
[(1S,2S,4S,7R,10R,11R,12S,15S)-4,12-diacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-15-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxyhexanoyl]oxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 174163708
[(4S,10R)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10S)-4,12,15-triacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 160943309
[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-diacetyloxy-1,11,15-trihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10078456
[(1S,2S,4S,7R,9S,10R,11S,12R,15S)-4,12-diacetyloxy-1,11,15-trihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 12986639
[(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11-diacetyloxy-14-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate
CID 10102244
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-triethylsilyloxypropanoyl]oxy-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 140541411
[(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-10,14,17,17-tetramethyl-15-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-triethylsilyloxypropanoyl]oxy-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 174063909
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[[[(2R,3S)-1-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,12,14,17,17-pentamethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-di(propan-2-yl)silyl]methyl-di(propan-2-yl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-10,12,14,17,17-pentamethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 58174694
[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-diacetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoyl]oxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10079312
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-ethoxyethoxy)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 44544241

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]oxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]oxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 10079775) is [(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]oxy-1,11-dihydroxy-10,14,17,17-tetramethyl-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,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]oxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]oxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CCOC(C)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O[Si](CC)(CC)CC)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]oxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is OGTUSISFOZCDTE-QWHSBUNQSA-N. The full InChI is InChI=1S/C56H81NO16Si/c1-15-65-36(8)68-44(39(29-37-25-21-19-22-26-37)57-51(63)72-52(9,10)11)50(62)69-40-31-56(64)48(70-49(61)38-27-23-20-24-28-38)46-54(14,47(60)45(67-34(6)58)43(33(40)5)53(56,12)13)41(73-74(16-2,17-3)18-4)30-42-55(46,32-66-42)71-35(7)59/h19-28,36,39-42,44-48,60,64H,15-18,29-32H2,1-14H3,(H,57,63)/t36?,39-,40-,41-,42+,44+,45+,46-,47-,48-,54+,55-,56+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]oxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]oxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 1052.34 g/mol, XLogP of 7.93, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]oxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 10079775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).