C107H144O13SSi3 — CID 10920413
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.
| Compound Name | 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 |
| Molecular Formula | C107H144O13SSi3 |
| Molecular Weight | 1754.64 g/mol |
| Exact Mass | 1752.96 |
| IUPAC Name | 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 |
| SMILES | 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 |
| InChI | 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 |
| InChIKey | YLFWERDPKLXQJV-MRZGRJAOSA-N |
| XLogP | 21.30 |
| TPSA | 119.99 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 124 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1754.64 |
| LogP ≤ 5 | 21.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
| 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'} |
|---|