[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate

C64H98O12Si2 — CID 57327147

IUPAC[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
SMILESC=C1C[C@H]2C[C@@H]3O[C@@H](CCC3(C)C)C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)O[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H]3C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O3)C(C)(C)/C=C\[C@@H](C1)O2
InChIInChI=1S/C64H98O12Si2/c1-16-17-18-19-26-31-56(65)74-59-46(39-57(66)69-13)38-50-41-52(44-70-77(14,15)60(3,4)5)73-58(67)43-51(76-78(61(6,7)8,53-27-22-20-23-28-53)54-29-24-21-25-30-54)40-48-32-34-62(9,10)55(72-48)42-49-37-45(2)36-47(71-49)33-35-63(11,12)64(59,68)75-50/h20-25,27-30,33,35,39,47-52,55,59,68H,2,16-19,26,31-32,34,36-38,40-44H2,1,3-15H3/b35-33-,46-39+/t47-,48-,49-,50-,51+,52+,55-,59-,64+/m0/s1
InChIKeyDBWZDGPTYUAWEA-ALLLOOTESA-N
MW1115.65 g/mol
LogP12.55
Rot. Bonds15

About [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate

[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate (PubChem CID 57327147) has the molecular formula C64H98O12Si2 and a molecular weight of 1115.65 g/mol. Its IUPAC name is [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate.

Molecular Properties

Compound Name[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
PubChem CID57327147
Molecular FormulaC64H98O12Si2
Molecular Weight1115.65 g/mol
Exact Mass1114.66
IUPAC Name[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
SMILESC=C1C[C@H]2C[C@@H]3O[C@@H](CCC3(C)C)C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)O[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H]3C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O3)C(C)(C)/C=C\[C@@H](C1)O2
InChIInChI=1S/C64H98O12Si2/c1-16-17-18-19-26-31-56(65)74-59-46(39-57(66)69-13)38-50-41-52(44-70-77(14,15)60(3,4)5)73-58(67)43-51(76-78(61(6,7)8,53-27-22-20-23-28-53)54-29-24-21-25-30-54)40-48-32-34-62(9,10)55(72-48)42-49-37-45(2)36-47(71-49)33-35-63(11,12)64(59,68)75-50/h20-25,27-30,33,35,39,47-52,55,59,68H,2,16-19,26,31-32,34,36-38,40-44H2,1,3-15H3/b35-33-,46-39+/t47-,48-,49-,50-,51+,52+,55-,59-,64+/m0/s1
InChIKeyDBWZDGPTYUAWEA-ALLLOOTESA-N
XLogP12.55
TPSA145.28 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.65
LogP ≤ 512.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
The IUPAC name of [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate (CID 57327147) is [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate.
What is the SMILES notation for [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
The canonical SMILES for [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate is C=C1C[C@H]2C[C@@H]3O[C@@H](CCC3(C)C)C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)O[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H]3C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O3)C(C)(C)/C=C\[C@@H](C1)O2.
What is the InChIKey of [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
The InChIKey is DBWZDGPTYUAWEA-ALLLOOTESA-N. The full InChI is InChI=1S/C64H98O12Si2/c1-16-17-18-19-26-31-56(65)74-59-46(39-57(66)69-13)38-50-41-52(44-70-77(14,15)60(3,4)5)73-58(67)43-51(76-78(61(6,7)8,53-27-22-20-23-28-53)54-29-24-21-25-30-54)40-48-32-34-62(9,10)55(72-48)42-49-37-45(2)36-47(71-49)33-35-63(11,12)64(59,68)75-50/h20-25,27-30,33,35,39,47-52,55,59,68H,2,16-19,26,31-32,34,36-38,40-44H2,1,3-15H3/b35-33-,46-39+/t47-,48-,49-,50-,51+,52+,55-,59-,64+/m0/s1.
What are the key properties of [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate has a molecular weight of 1115.65 g/mol, XLogP of 12.55, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate is sourced from PubChem (CID 57327147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).