C78H124O13S2Si3 — CID 10855313
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.
| Compound Name | 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 |
| Molecular Formula | C78H124O13S2Si3 |
| Molecular Weight | 1418.23 g/mol |
| Exact Mass | 1416.78 |
| IUPAC Name | 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 |
| SMILES | 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 |
| InChI | 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 |
| InChIKey | BQWLBNAJQPQKNB-WRDYZSOPSA-N |
| XLogP | 15.84 |
| TPSA | 119.99 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 96 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1418.23 |
| LogP ≤ 5 | 15.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
| 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'} |
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