tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-[(Z)-3-[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-trimethylsilyloxy-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-25-yl]prop-1-enyl]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane

C78H124O13S2Si3 — CID 10855313

IUPACtert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-[(Z)-3-[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-trimethylsilyloxy-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-25-yl]prop-1-enyl]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane
SMILESCCSC1(SCC)C[C@H]2O[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@@H]2O[C@@H]1/C=C\C[C@]1(C)O[C@@H]2C[C@@H]3O[C@@H]4[C@H](C)C[C@@H]5O[C@@H]6C[C@@H]7OCC=C(C)[C@H]7O[C@@]6(C)C[C@H]5O[C@H]4CC[C@@]3(C)O[C@@]2(C)C[C@H]1O[Si](C)(C)C
InChIInChI=1S/C78H124O13S2Si3/c1-21-92-78(93-22-2)49-61-58(45-66-77(15,86-61)67(90-95(19,20)71(5,6)7)44-53(81-66)31-30-41-80-96(72(8,9)10,54-32-25-23-26-33-54)55-34-27-24-28-35-55)83-62(78)36-29-39-73(11)68(89-94(16,17)18)50-76(14)65(87-73)47-64-74(12,91-76)40-37-56-69(85-64)52(4)43-57-60(82-56)48-75(13)63(84-57)46-59-70(88-75)51(3)38-42-79-59/h23-29,32-36,38,52-53,56-70H,21-22,30-31,37,39-50H2,1-20H3/b36-29-/t52-,53-,56+,57+,58+,59+,60-,61-,62-,63-,64+,65-,66-,67+,68-,69-,70-,73+,74-,75+,76+,77-/m1/s1
InChIKeyBQWLBNAJQPQKNB-WRDYZSOPSA-N
MW1418.23 g/mol
LogP15.84
Rot. Bonds18

About tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-[(Z)-3-[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-trimethylsilyloxy-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-25-yl]prop-1-enyl]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane

tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-[(Z)-3-[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-trimethylsilyloxy-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-25-yl]prop-1-enyl]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane (PubChem CID 10855313) has the molecular formula C78H124O13S2Si3 and a molecular weight of 1418.23 g/mol. Its IUPAC name is tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-[(Z)-3-[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-trimethylsilyloxy-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-25-yl]prop-1-enyl]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-[(Z)-3-[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-trimethylsilyloxy-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-25-yl]prop-1-enyl]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane
PubChem CID10855313
Molecular FormulaC78H124O13S2Si3
Molecular Weight1418.23 g/mol
Exact Mass1416.78
IUPAC Nametert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-[(Z)-3-[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-trimethylsilyloxy-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-25-yl]prop-1-enyl]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane
SMILESCCSC1(SCC)C[C@H]2O[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@@H]2O[C@@H]1/C=C\C[C@]1(C)O[C@@H]2C[C@@H]3O[C@@H]4[C@H](C)C[C@@H]5O[C@@H]6C[C@@H]7OCC=C(C)[C@H]7O[C@@]6(C)C[C@H]5O[C@H]4CC[C@@]3(C)O[C@@]2(C)C[C@H]1O[Si](C)(C)C
InChIInChI=1S/C78H124O13S2Si3/c1-21-92-78(93-22-2)49-61-58(45-66-77(15,86-61)67(90-95(19,20)71(5,6)7)44-53(81-66)31-30-41-80-96(72(8,9)10,54-32-25-23-26-33-54)55-34-27-24-28-35-55)83-62(78)36-29-39-73(11)68(89-94(16,17)18)50-76(14)65(87-73)47-64-74(12,91-76)40-37-56-69(85-64)52(4)43-57-60(82-56)48-75(13)63(84-57)46-59-70(88-75)51(3)38-42-79-59/h23-29,32-36,38,52-53,56-70H,21-22,30-31,37,39-50H2,1-20H3/b36-29-/t52-,53-,56+,57+,58+,59+,60-,61-,62-,63-,64+,65-,66-,67+,68-,69-,70-,73+,74-,75+,76+,77-/m1/s1
InChIKeyBQWLBNAJQPQKNB-WRDYZSOPSA-N
XLogP15.84
TPSA119.99 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms96
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001418.23
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-[(Z)-3-[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-trimethylsilyloxy-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-25-yl]prop-1-enyl]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-[(Z)-3-[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-trimethylsilyloxy-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-25-yl]prop-1-enyl]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-[(Z)-3-[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-trimethylsilyloxy-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-25-yl]prop-1-enyl]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane (CID 10855313) is tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-[(Z)-3-[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-trimethylsilyloxy-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-25-yl]prop-1-enyl]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-[(Z)-3-[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-trimethylsilyloxy-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-25-yl]prop-1-enyl]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-[(Z)-3-[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-trimethylsilyloxy-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-25-yl]prop-1-enyl]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane is CCSC1(SCC)C[C@H]2O[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@@H]2O[C@@H]1/C=C\C[C@]1(C)O[C@@H]2C[C@@H]3O[C@@H]4[C@H](C)C[C@@H]5O[C@@H]6C[C@@H]7OCC=C(C)[C@H]7O[C@@]6(C)C[C@H]5O[C@H]4CC[C@@]3(C)O[C@@]2(C)C[C@H]1O[Si](C)(C)C.
What is the InChIKey of tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-[(Z)-3-[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-trimethylsilyloxy-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-25-yl]prop-1-enyl]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane?
The InChIKey is BQWLBNAJQPQKNB-WRDYZSOPSA-N. The full InChI is InChI=1S/C78H124O13S2Si3/c1-21-92-78(93-22-2)49-61-58(45-66-77(15,86-61)67(90-95(19,20)71(5,6)7)44-53(81-66)31-30-41-80-96(72(8,9)10,54-32-25-23-26-33-54)55-34-27-24-28-35-55)83-62(78)36-29-39-73(11)68(89-94(16,17)18)50-76(14)65(87-73)47-64-74(12,91-76)40-37-56-69(85-64)52(4)43-57-60(82-56)48-75(13)63(84-57)46-59-70(88-75)51(3)38-42-79-59/h23-29,32-36,38,52-53,56-70H,21-22,30-31,37,39-50H2,1-20H3/b36-29-/t52-,53-,56+,57+,58+,59+,60-,61-,62-,63-,64+,65-,66-,67+,68-,69-,70-,73+,74-,75+,76+,77-/m1/s1.
What are the key properties of tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-[(Z)-3-[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-trimethylsilyloxy-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-25-yl]prop-1-enyl]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane?
tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-[(Z)-3-[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-trimethylsilyloxy-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-25-yl]prop-1-enyl]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane has a molecular weight of 1418.23 g/mol, XLogP of 15.84, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-[(Z)-3-[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-trimethylsilyloxy-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-25-yl]prop-1-enyl]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane is sourced from PubChem (CID 10855313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).