C156H299ClO16Si3 — CID 157088537
[(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate;4,5,6,7,8-pentaethyl-9-methylundecanoyl chloride;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-octylcyclopentyl]hept-5-enoate (PubChem CID 157088537) has the molecular formula C156H299ClO16Si3 and a molecular weight of 2550.80 g/mol. Its IUPAC name is [(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate;4,5,6,7,8-pentaethyl-9-methylundecanoyl chloride;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-octylcyclopentyl]hept-5-enoate.
| Compound Name | [(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate;4,5,6,7,8-pentaethyl-9-methylundecanoyl chloride;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-octylcyclopentyl]hept-5-enoate |
|---|---|
| PubChem CID | 157088537 |
| Molecular Formula | C156H299ClO16Si3 |
| Molecular Weight | 2550.80 g/mol |
| Exact Mass | 2548.16 |
| IUPAC Name | [(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate;4,5,6,7,8-pentaethyl-9-methylundecanoyl chloride;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-octylcyclopentyl]hept-5-enoate |
| SMILES | CCC(C)C(CC)C(CC)C(CC)C(CC)C(CC)CCC(=O)Cl.CCCCCCCC[C@@H]1C(C/C=C\CCCC(=O)OC(C)C)[C@@H](OC(=O)CCC(CC)C(CC)C(CC)C(CC)C(CC)C(C)CC)C[C@H]1O[Si](C)(C)C(C)(C)C.CCCCCCCC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](C)C[C@H]1O.CCCCCCCC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](C)C[C@H]1O[Si](C)(C)C(C)(C)C.CCCCCCCC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C |
| InChI | InChI=1S/C51H98O5Si.C30H58O3Si.C29H56O4Si.C24H44O3.C22H43ClO/c1-16-23-24-25-26-29-33-46-45(32-30-27-28-31-34-49(52)54-38(8)9)47(37-48(46)56-57(14,15)51(11,12)13)55-50(53)36-35-40(18-3)42(20-5)44(22-7)43(21-6)41(19-4)39(10)17-2;1-10-11-12-13-14-18-21-27-26(20-17-15-16-19-22-29(31)32-24(2)3)25(4)23-28(27)33-34(8,9)30(5,6)7;1-9-10-11-12-13-17-20-25-24(19-16-14-15-18-21-28(31)32-23(2)3)26(30)22-27(25)33-34(7,8)29(4,5)6;1-5-6-7-8-9-13-16-22-21(20(4)18-23(22)25)15-12-10-11-14-17-24(26)27-19(2)3;1-8-16(7)18(10-3)20(12-5)21(13-6)19(11-4)17(9-2)14-15-22(23)24/h27,30,38-48H,16-26,28-29,31-37H2,1-15H3;15,17,24-28H,10-14,16,18-23H2,1-9H3;14,16,23-27,30H,9-13,15,17-22H2,1-8H3;10,12,19-23,25H,5-9,11,13-18H2,1-4H3;16-21H,8-15H2,1-7H3/b30-27-;17-15-;16-14-;12-10-;/t39?,40?,41?,42?,43?,44?,45?,46-,47+,48-;25-,26-,27+,28+;24-,25-,26+,27-;20-,21-,22+,23+;/m1010./s1 |
| InChIKey | AEJOFEZASXTADM-LXNADLNKSA-N |
| XLogP | 47.51 |
| TPSA | 216.72 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 91 |
| Heavy Atoms | 176 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2550.80 |
| LogP ≤ 5 | 47.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 16 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', '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'} |
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