About [(1S,2S,5R,7S,11S,12S,15S,17R,18S,19S)-2-acetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,18,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl 2-(2,6-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol
[(1S,2S,5R,7S,11S,12S,15S,17R,18S,19S)-2-acetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,18,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl 2-(2,6-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol (PubChem CID 158256724) has the molecular formula C138H216N4O36
and a molecular weight of 2507.24 g/mol. Its IUPAC name is [(1S,2S,5R,7S,11S,12S,15S,17R,18S,19S)-2-acetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,18,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl 2-(2,6-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol.
Frequently Asked Questions
What is the IUPAC name of [(1S,2S,5R,7S,11S,12S,15S,17R,18S,19S)-2-acetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,18,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl 2-(2,6-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol?
The IUPAC name of [(1S,2S,5R,7S,11S,12S,15S,17R,18S,19S)-2-acetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,18,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl 2-(2,6-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol (CID 158256724) is [(1S,2S,5R,7S,11S,12S,15S,17R,18S,19S)-2-acetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,18,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl 2-(2,6-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol.
What is the SMILES notation for [(1S,2S,5R,7S,11S,12S,15S,17R,18S,19S)-2-acetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,18,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl 2-(2,6-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol?
The canonical SMILES for [(1S,2S,5R,7S,11S,12S,15S,17R,18S,19S)-2-acetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,18,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl 2-(2,6-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol is C=CC1O[C@@H](CC)C(C)(C)[C@H]([C@@H](C)/C(C)=C(\C)[C@H](C)O)O1.C=CC1O[C@@H](CC)C(C)(C)[C@H]([C@@H](C)/C(C)=C(\C)[C@H](C)OC(=O)[C@@H]2OC(c3ccc(OC)cc3OC)N(C(=O)OC(C)(C)C)C2CC(C)C)O1.C=CC1O[C@H]2C[C@H]3OC[C@@]3(OC(C)=O)[C@H]3[C@H](C)[C@]4(C(C)(C)O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C4[C@H](C)[C@H](O1)[C@]23C.COc1ccc(C2OCC(CC(C)C)N2C(=O)OC(C)(C)C)c(C)c1.COc1cccc(OC)c1C1OCC(CC(C)C)N1C(=O)OC(C)(C)C.O=C=O.O=C=O.
What is the InChIKey of [(1S,2S,5R,7S,11S,12S,15S,17R,18S,19S)-2-acetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,18,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl 2-(2,6-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol?
The InChIKey is GHJJATBEZFRITG-TWEDWPQTSA-N. The full InChI is InChI=1S/C39H61NO11.C39H61NO9.C20H31NO5.C20H31NO4.C18H32O3.2CO2/c1-14-28-48-26-16-27-39(18-46-27,50-23(7)41)31-22(6)38(36(11,12)45)17-25(20(4)29(38)21(5)32(49-28)37(26,31)13)47-33(43)30(42)24(15-19(2)3)40-34(44)51-35(8,9)10;1-16-31-39(12,13)34(47-32(17-2)46-31)25(7)23(5)24(6)26(8)45-36(41)33-29(20-22(3)4)40(37(42)49-38(9,10)11)35(48-33)28-19-18-27(43-14)21-30(28)44-15;1-13(2)11-14-12-25-18(21(14)19(22)26-20(3,4)5)17-15(23-6)9-8-10-16(17)24-7;1-13(2)10-15-12-24-18(21(15)19(22)25-20(4,5)6)17-9-8-16(23-7)11-14(17)3;1-9-15-18(7,8)17(21-16(10-2)20-15)13(5)11(3)12(4)14(6)19;2*2-1-3/h14,19,21-22,24-28,30-32,42,45H,1,15-18H2,2-13H3,(H,40,44);17-19,21-22,25-26,29,31-35H,2,16,20H2,1,3-15H3;8-10,13-14,18H,11-12H2,1-7H3;8-9,11,13,15,18H,10,12H2,1-7H3;10,13-17,19H,2,9H2,1,3-8H3;;/b;24-23+;;;12-11+;;/t21-,22-,24-,25-,26-,27+,28?,30+,31-,32-,37+,38+,39-;25-,26-,29?,31-,32?,33+,34-,35?;;;13-,14-,15-,16?,17-;;/m00..0../s1.
What are the key properties of [(1S,2S,5R,7S,11S,12S,15S,17R,18S,19S)-2-acetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,18,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl 2-(2,6-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol?
[(1S,2S,5R,7S,11S,12S,15S,17R,18S,19S)-2-acetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,18,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl 2-(2,6-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol has a molecular weight of 2507.24 g/mol, XLogP of 25.35, 35 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R,7S,11S,12S,15S,17R,18S,19S)-2-acetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,18,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl 2-(2,6-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol is sourced from PubChem (CID 158256724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).