tert-butyl-[3-[(1R,3R,7R,9S,11R,13R,15S,16R,18R,20S,22R,23Z,26S,28R,29S,31S,33R,35R,37S,38R,40S,42R,44S,46Z)-15-[tert-butyl(dimethyl)silyl]oxy-37-[tert-butyl(diphenyl)silyl]oxy-3-ethylsulfanyl-20,29,33,35-tetramethyl-38-(2-trityloxyethyl)-2,8,12,17,21,27,32,39,43-nonaoxanonacyclo[24.22.0.03,22.07,20.09,18.011,16.028,44.031,42.033,40]octatetraconta-23,46-dien-13-yl]propoxy]-diphenylsilane

C107H144O13SSi3 — CID 10920413

IUPACtert-butyl-[3-[(1R,3R,7R,9S,11R,13R,15S,16R,18R,20S,22R,23Z,26S,28R,29S,31S,33R,35R,37S,38R,40S,42R,44S,46Z)-15-[tert-butyl(dimethyl)silyl]oxy-37-[tert-butyl(diphenyl)silyl]oxy-3-ethylsulfanyl-20,29,33,35-tetramethyl-38-(2-trityloxyethyl)-2,8,12,17,21,27,32,39,43-nonaoxanonacyclo[24.22.0.03,22.07,20.09,18.011,16.028,44.031,42.033,40]octatetraconta-23,46-dien-13-yl]propoxy]-diphenylsilane
SMILESCCS[C@]12CCC[C@H]3O[C@H]4C[C@H]5O[C@H](CCCO[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]5O[C@@H]4C[C@]3(C)O[C@@H]1/C=C\C[C@@H]1O[C@H]3[C@H](C/C=C\C[C@H]1O2)O[C@@H]1C[C@@H]2O[C@H](CCOC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@@H](C)C[C@@]2(C)O[C@H]1C[C@@H]3C
InChIInChI=1S/C107H144O13SSi3/c1-17-121-106-65-42-63-96-105(14,74-95-89(113-96)71-93-100(115-95)94(119-122(15,16)101(4,5)6)70-80(110-93)50-43-66-109-123(102(7,8)9,81-51-31-21-32-52-81)82-53-33-22-34-54-82)118-97(106)62-41-61-85-87(117-106)59-39-40-60-88-99(114-85)76(3)69-91-90(111-88)72-98-104(13,116-91)73-75(2)68-92(120-124(103(10,11)12,83-55-35-23-36-56-83)84-57-37-24-38-58-84)86(112-98)64-67-108-107(77-44-25-18-26-45-77,78-46-27-19-28-47-78)79-48-29-20-30-49-79/h18-41,44-49,51-58,62,75-76,80,85-100H,17,42-43,50,59-61,63-74H2,1-16H3/b40-39-,62-41-/t75-,76+,80-,85+,86-,87-,88+,89+,90-,91+,92+,93-,94+,95-,96-,97-,98+,99-,100-,104-,105+,106-/m1/s1
InChIKeyYLFWERDPKLXQJV-MRZGRJAOSA-N
MW1754.64 g/mol
LogP21.30
Rot. Bonds22

About tert-butyl-[3-[(1R,3R,7R,9S,11R,13R,15S,16R,18R,20S,22R,23Z,26S,28R,29S,31S,33R,35R,37S,38R,40S,42R,44S,46Z)-15-[tert-butyl(dimethyl)silyl]oxy-37-[tert-butyl(diphenyl)silyl]oxy-3-ethylsulfanyl-20,29,33,35-tetramethyl-38-(2-trityloxyethyl)-2,8,12,17,21,27,32,39,43-nonaoxanonacyclo[24.22.0.03,22.07,20.09,18.011,16.028,44.031,42.033,40]octatetraconta-23,46-dien-13-yl]propoxy]-diphenylsilane

tert-butyl-[3-[(1R,3R,7R,9S,11R,13R,15S,16R,18R,20S,22R,23Z,26S,28R,29S,31S,33R,35R,37S,38R,40S,42R,44S,46Z)-15-[tert-butyl(dimethyl)silyl]oxy-37-[tert-butyl(diphenyl)silyl]oxy-3-ethylsulfanyl-20,29,33,35-tetramethyl-38-(2-trityloxyethyl)-2,8,12,17,21,27,32,39,43-nonaoxanonacyclo[24.22.0.03,22.07,20.09,18.011,16.028,44.031,42.033,40]octatetraconta-23,46-dien-13-yl]propoxy]-diphenylsilane (PubChem CID 10920413) has the molecular formula C107H144O13SSi3 and a molecular weight of 1754.64 g/mol. Its IUPAC name is tert-butyl-[3-[(1R,3R,7R,9S,11R,13R,15S,16R,18R,20S,22R,23Z,26S,28R,29S,31S,33R,35R,37S,38R,40S,42R,44S,46Z)-15-[tert-butyl(dimethyl)silyl]oxy-37-[tert-butyl(diphenyl)silyl]oxy-3-ethylsulfanyl-20,29,33,35-tetramethyl-38-(2-trityloxyethyl)-2,8,12,17,21,27,32,39,43-nonaoxanonacyclo[24.22.0.03,22.07,20.09,18.011,16.028,44.031,42.033,40]octatetraconta-23,46-dien-13-yl]propoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[(1R,3R,7R,9S,11R,13R,15S,16R,18R,20S,22R,23Z,26S,28R,29S,31S,33R,35R,37S,38R,40S,42R,44S,46Z)-15-[tert-butyl(dimethyl)silyl]oxy-37-[tert-butyl(diphenyl)silyl]oxy-3-ethylsulfanyl-20,29,33,35-tetramethyl-38-(2-trityloxyethyl)-2,8,12,17,21,27,32,39,43-nonaoxanonacyclo[24.22.0.03,22.07,20.09,18.011,16.028,44.031,42.033,40]octatetraconta-23,46-dien-13-yl]propoxy]-diphenylsilane
PubChem CID10920413
Molecular FormulaC107H144O13SSi3
Molecular Weight1754.64 g/mol
Exact Mass1752.96
IUPAC Nametert-butyl-[3-[(1R,3R,7R,9S,11R,13R,15S,16R,18R,20S,22R,23Z,26S,28R,29S,31S,33R,35R,37S,38R,40S,42R,44S,46Z)-15-[tert-butyl(dimethyl)silyl]oxy-37-[tert-butyl(diphenyl)silyl]oxy-3-ethylsulfanyl-20,29,33,35-tetramethyl-38-(2-trityloxyethyl)-2,8,12,17,21,27,32,39,43-nonaoxanonacyclo[24.22.0.03,22.07,20.09,18.011,16.028,44.031,42.033,40]octatetraconta-23,46-dien-13-yl]propoxy]-diphenylsilane
SMILESCCS[C@]12CCC[C@H]3O[C@H]4C[C@H]5O[C@H](CCCO[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]5O[C@@H]4C[C@]3(C)O[C@@H]1/C=C\C[C@@H]1O[C@H]3[C@H](C/C=C\C[C@H]1O2)O[C@@H]1C[C@@H]2O[C@H](CCOC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@@H](C)C[C@@]2(C)O[C@H]1C[C@@H]3C
InChIInChI=1S/C107H144O13SSi3/c1-17-121-106-65-42-63-96-105(14,74-95-89(113-96)71-93-100(115-95)94(119-122(15,16)101(4,5)6)70-80(110-93)50-43-66-109-123(102(7,8)9,81-51-31-21-32-52-81)82-53-33-22-34-54-82)118-97(106)62-41-61-85-87(117-106)59-39-40-60-88-99(114-85)76(3)69-91-90(111-88)72-98-104(13,116-91)73-75(2)68-92(120-124(103(10,11)12,83-55-35-23-36-56-83)84-57-37-24-38-58-84)86(112-98)64-67-108-107(77-44-25-18-26-45-77,78-46-27-19-28-47-78)79-48-29-20-30-49-79/h18-41,44-49,51-58,62,75-76,80,85-100H,17,42-43,50,59-61,63-74H2,1-16H3/b40-39-,62-41-/t75-,76+,80-,85+,86-,87-,88+,89+,90-,91+,92+,93-,94+,95-,96-,97-,98+,99-,100-,104-,105+,106-/m1/s1
InChIKeyYLFWERDPKLXQJV-MRZGRJAOSA-N
XLogP21.30
TPSA119.99 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms124
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001754.64
LogP ≤ 521.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl-[3-[(1R,3R,7R,9S,11R,13R,15S,16R,18R,20S,22R,23Z,26S,28R,29S,31S,33R,35R,37S,38R,40S,42R,44S,46Z)-15-[tert-butyl(dimethyl)silyl]oxy-37-[tert-butyl(diphenyl)silyl]oxy-3-ethylsulfanyl-20,29,33,35-tetramethyl-38-(2-trityloxyethyl)-2,8,12,17,21,27,32,39,43-nonaoxanonacyclo[24.22.0.03,22.07,20.09,18.011,16.028,44.031,42.033,40]octatetraconta-23,46-dien-13-yl]propoxy]-diphenylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[(1R,3R,7R,9S,11R,13R,15S,16R,18R,20S,22R,23Z,26S,28R,29S,31S,33R,35R,37S,38R,40S,42R,44S,46Z)-15-[tert-butyl(dimethyl)silyl]oxy-37-[tert-butyl(diphenyl)silyl]oxy-3-ethylsulfanyl-20,29,33,35-tetramethyl-38-(2-trityloxyethyl)-2,8,12,17,21,27,32,39,43-nonaoxanonacyclo[24.22.0.03,22.07,20.09,18.011,16.028,44.031,42.033,40]octatetraconta-23,46-dien-13-yl]propoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[3-[(1R,3R,7R,9S,11R,13R,15S,16R,18R,20S,22R,23Z,26S,28R,29S,31S,33R,35R,37S,38R,40S,42R,44S,46Z)-15-[tert-butyl(dimethyl)silyl]oxy-37-[tert-butyl(diphenyl)silyl]oxy-3-ethylsulfanyl-20,29,33,35-tetramethyl-38-(2-trityloxyethyl)-2,8,12,17,21,27,32,39,43-nonaoxanonacyclo[24.22.0.03,22.07,20.09,18.011,16.028,44.031,42.033,40]octatetraconta-23,46-dien-13-yl]propoxy]-diphenylsilane (CID 10920413) is tert-butyl-[3-[(1R,3R,7R,9S,11R,13R,15S,16R,18R,20S,22R,23Z,26S,28R,29S,31S,33R,35R,37S,38R,40S,42R,44S,46Z)-15-[tert-butyl(dimethyl)silyl]oxy-37-[tert-butyl(diphenyl)silyl]oxy-3-ethylsulfanyl-20,29,33,35-tetramethyl-38-(2-trityloxyethyl)-2,8,12,17,21,27,32,39,43-nonaoxanonacyclo[24.22.0.03,22.07,20.09,18.011,16.028,44.031,42.033,40]octatetraconta-23,46-dien-13-yl]propoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[3-[(1R,3R,7R,9S,11R,13R,15S,16R,18R,20S,22R,23Z,26S,28R,29S,31S,33R,35R,37S,38R,40S,42R,44S,46Z)-15-[tert-butyl(dimethyl)silyl]oxy-37-[tert-butyl(diphenyl)silyl]oxy-3-ethylsulfanyl-20,29,33,35-tetramethyl-38-(2-trityloxyethyl)-2,8,12,17,21,27,32,39,43-nonaoxanonacyclo[24.22.0.03,22.07,20.09,18.011,16.028,44.031,42.033,40]octatetraconta-23,46-dien-13-yl]propoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[3-[(1R,3R,7R,9S,11R,13R,15S,16R,18R,20S,22R,23Z,26S,28R,29S,31S,33R,35R,37S,38R,40S,42R,44S,46Z)-15-[tert-butyl(dimethyl)silyl]oxy-37-[tert-butyl(diphenyl)silyl]oxy-3-ethylsulfanyl-20,29,33,35-tetramethyl-38-(2-trityloxyethyl)-2,8,12,17,21,27,32,39,43-nonaoxanonacyclo[24.22.0.03,22.07,20.09,18.011,16.028,44.031,42.033,40]octatetraconta-23,46-dien-13-yl]propoxy]-diphenylsilane is CCS[C@]12CCC[C@H]3O[C@H]4C[C@H]5O[C@H](CCCO[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]5O[C@@H]4C[C@]3(C)O[C@@H]1/C=C\C[C@@H]1O[C@H]3[C@H](C/C=C\C[C@H]1O2)O[C@@H]1C[C@@H]2O[C@H](CCOC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@@H](C)C[C@@]2(C)O[C@H]1C[C@@H]3C.
What is the InChIKey of tert-butyl-[3-[(1R,3R,7R,9S,11R,13R,15S,16R,18R,20S,22R,23Z,26S,28R,29S,31S,33R,35R,37S,38R,40S,42R,44S,46Z)-15-[tert-butyl(dimethyl)silyl]oxy-37-[tert-butyl(diphenyl)silyl]oxy-3-ethylsulfanyl-20,29,33,35-tetramethyl-38-(2-trityloxyethyl)-2,8,12,17,21,27,32,39,43-nonaoxanonacyclo[24.22.0.03,22.07,20.09,18.011,16.028,44.031,42.033,40]octatetraconta-23,46-dien-13-yl]propoxy]-diphenylsilane?
The InChIKey is YLFWERDPKLXQJV-MRZGRJAOSA-N. The full InChI is InChI=1S/C107H144O13SSi3/c1-17-121-106-65-42-63-96-105(14,74-95-89(113-96)71-93-100(115-95)94(119-122(15,16)101(4,5)6)70-80(110-93)50-43-66-109-123(102(7,8)9,81-51-31-21-32-52-81)82-53-33-22-34-54-82)118-97(106)62-41-61-85-87(117-106)59-39-40-60-88-99(114-85)76(3)69-91-90(111-88)72-98-104(13,116-91)73-75(2)68-92(120-124(103(10,11)12,83-55-35-23-36-56-83)84-57-37-24-38-58-84)86(112-98)64-67-108-107(77-44-25-18-26-45-77,78-46-27-19-28-47-78)79-48-29-20-30-49-79/h18-41,44-49,51-58,62,75-76,80,85-100H,17,42-43,50,59-61,63-74H2,1-16H3/b40-39-,62-41-/t75-,76+,80-,85+,86-,87-,88+,89+,90-,91+,92+,93-,94+,95-,96-,97-,98+,99-,100-,104-,105+,106-/m1/s1.
What are the key properties of tert-butyl-[3-[(1R,3R,7R,9S,11R,13R,15S,16R,18R,20S,22R,23Z,26S,28R,29S,31S,33R,35R,37S,38R,40S,42R,44S,46Z)-15-[tert-butyl(dimethyl)silyl]oxy-37-[tert-butyl(diphenyl)silyl]oxy-3-ethylsulfanyl-20,29,33,35-tetramethyl-38-(2-trityloxyethyl)-2,8,12,17,21,27,32,39,43-nonaoxanonacyclo[24.22.0.03,22.07,20.09,18.011,16.028,44.031,42.033,40]octatetraconta-23,46-dien-13-yl]propoxy]-diphenylsilane?
tert-butyl-[3-[(1R,3R,7R,9S,11R,13R,15S,16R,18R,20S,22R,23Z,26S,28R,29S,31S,33R,35R,37S,38R,40S,42R,44S,46Z)-15-[tert-butyl(dimethyl)silyl]oxy-37-[tert-butyl(diphenyl)silyl]oxy-3-ethylsulfanyl-20,29,33,35-tetramethyl-38-(2-trityloxyethyl)-2,8,12,17,21,27,32,39,43-nonaoxanonacyclo[24.22.0.03,22.07,20.09,18.011,16.028,44.031,42.033,40]octatetraconta-23,46-dien-13-yl]propoxy]-diphenylsilane has a molecular weight of 1754.64 g/mol, XLogP of 21.30, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[(1R,3R,7R,9S,11R,13R,15S,16R,18R,20S,22R,23Z,26S,28R,29S,31S,33R,35R,37S,38R,40S,42R,44S,46Z)-15-[tert-butyl(dimethyl)silyl]oxy-37-[tert-butyl(diphenyl)silyl]oxy-3-ethylsulfanyl-20,29,33,35-tetramethyl-38-(2-trityloxyethyl)-2,8,12,17,21,27,32,39,43-nonaoxanonacyclo[24.22.0.03,22.07,20.09,18.011,16.028,44.031,42.033,40]octatetraconta-23,46-dien-13-yl]propoxy]-diphenylsilane is sourced from PubChem (CID 10920413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).