About bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-(1,1-dideuterio-2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-17,21,22,23,29,35-hexamethyl-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-(1,1-dideuterio-2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-17,21,22,23,29,35-hexamethyl-30-(trideuteriomethoxy)-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-(1,1-dideuterio-2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-17,21,22,23,29,35-hexamethyl-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-(1,1-dideuterio-2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-17,21,22,23,29,35-hexamethyl-30-(trideuteriomethoxy)-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 158697612) has the molecular formula C162H255N3O42
and a molecular weight of 2946.98 g/mol. Its IUPAC name is bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-(1,1-dideuterio-2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-17,21,22,23,29,35-hexamethyl-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-(1,1-dideuterio-2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-17,21,22,23,29,35-hexamethyl-30-(trideuteriomethoxy)-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.
Frequently Asked Questions
What is the IUPAC name of bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-(1,1-dideuterio-2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-17,21,22,23,29,35-hexamethyl-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-(1,1-dideuterio-2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-17,21,22,23,29,35-hexamethyl-30-(trideuteriomethoxy)-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?
The IUPAC name of bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-(1,1-dideuterio-2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-17,21,22,23,29,35-hexamethyl-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-(1,1-dideuterio-2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-17,21,22,23,29,35-hexamethyl-30-(trideuteriomethoxy)-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 158697612) is bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-(1,1-dideuterio-2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-17,21,22,23,29,35-hexamethyl-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-(1,1-dideuterio-2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-17,21,22,23,29,35-hexamethyl-30-(trideuteriomethoxy)-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.
What is the SMILES notation for bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-(1,1-dideuterio-2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-17,21,22,23,29,35-hexamethyl-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-(1,1-dideuterio-2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-17,21,22,23,29,35-hexamethyl-30-(trideuteriomethoxy)-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?
The canonical SMILES for bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-(1,1-dideuterio-2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-17,21,22,23,29,35-hexamethyl-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-(1,1-dideuterio-2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-17,21,22,23,29,35-hexamethyl-30-(trideuteriomethoxy)-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is [2H]C([2H])(CO)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C([2H])([2H])[2H])/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C([2H])(C)[C@]([2H])(C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]3CC([2H])([2H])[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC.[2H]C([2H])(CO)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C([2H])([2H])[2H])/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C([2H])(C)[C@]([2H])(C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]3CC([2H])([2H])[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC.[2H]C([2H])([2H])O[C@H]1C[C@@H]2CC([2H])([2H])[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC([2H])([2H])CO)[C@H](OC)C2)CC(=O)[C@H](C([2H])([2H])[2H])/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C([2H])(C)[C@]([2H])(C)/C=C/C=CC=C1C.
What is the InChIKey of bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-(1,1-dideuterio-2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-17,21,22,23,29,35-hexamethyl-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-(1,1-dideuterio-2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-17,21,22,23,29,35-hexamethyl-30-(trideuteriomethoxy)-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?
The InChIKey is IHDIFKBTDBDRDW-SSYQBMBQSA-N. The full InChI is InChI=1S/3C54H85NO14/c3*1-32-17-13-12-14-18-33(2)45(64-9)30-41-22-20-37(6)54(63,69-41)51(60)52(61)55-24-16-15-19-42(55)53(62)68-46(35(4)28-40-21-23-44(67-26-25-56)47(29-40)65-10)31-43(57)34(3)27-36(5)48(58)50(66-11)49(59)39(8)38(32)7/h3*12-14,17-18,27,32,34-35,37-42,44-48,50,56,58,63H,15-16,19-26,28-31H2,1-11H3/b14-12?,17-13+,33-18?,36-27-;2*14-12+,17-13-,33-18+,36-27+/t3*32-,34-,35-,37-,38?,39-,40+,41+,42+,44-,45+,46+,47-,48-,50-,54-/m111/s1/i3D3,9D3,20D2,26D2,32D,38D;2*3D3,20D2,26D2,32D,38D.
What are the key properties of bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-(1,1-dideuterio-2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-17,21,22,23,29,35-hexamethyl-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-(1,1-dideuterio-2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-17,21,22,23,29,35-hexamethyl-30-(trideuteriomethoxy)-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?
bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-(1,1-dideuterio-2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-17,21,22,23,29,35-hexamethyl-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-(1,1-dideuterio-2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-17,21,22,23,29,35-hexamethyl-30-(trideuteriomethoxy)-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 2946.98 g/mol, XLogP of 19.33, 31 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-(1,1-dideuterio-2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-17,21,22,23,29,35-hexamethyl-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-(1,1-dideuterio-2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-17,21,22,23,29,35-hexamethyl-30-(trideuteriomethoxy)-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 158697612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).