70617329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 19 19 20 20 20 21 22 23 23 24 24 25 25 26 26 27 27 29 29 29 30 30 30 31 31 11 48 18 50 21 53 28 29 32 61 33 62 32 33 10 16 40 11 12 34 14 35 13 36 37 15 38 39 15 19 18 17 20 41 23 42 43 21 22 44 45 46 47 22 49 24 25 26 51 27 52 28 54 28 55 56 57 58 31 32 59 33 60 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 10 9 12 11 34 2 1 11 1 14 10 35 2 1 16 9 17 20 41 3 1 30 32 59 31 60 33 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 8.3312 10.0796 11.8613 1.403 8.3648 4.0346 7.4988 4.9007 6.5991 7.4651 8.3312 7.4651 8.3312 9.1972 9.1972 5.7331 4.8671 10.0911 10.0911 5.7331 10.9972 10.9972 4.001 3.135 4.001 2.269 3.135 2.269 0.5369 6.6327 5.7667 7.4988 4.9007 7.4651 8.8681 7.2531 6.8546 8.7297 7.9326 6.5991 6.27 4.4685 5.2656 10.084 6.3531 5.7331 5.1131 8.8681 11.5329 10.6129 3.135 4.538 12.3994 1.732 3.135 0.2269 0 0.8469 6.6327 5.7667 8.9017 3.4977 0.31 4.3446 3.3342 3.31 7.673 8.173 9.173 6.673 1.31 1.81 1.31 2.81 3.31 1.81 2.81 1.81 1.31 3.3447 1.2753 2.81 2.8308 1.7892 1.81 1.31 2.81 1.81 3.31 2.81 2.81 7.673 8.173 8.173 7.673 1.19 1 3.3926 2.7023 3.785 3.785 0.69 2.12 0.8351 0.8351 0.6554 2.81 3.43 2.81 0 1.4771 4.6608 0.69 3.12 3.0262 1.5 3.93 3.3469 2.5 2.2731 7.053 8.793 7.983 7.863 5 6 8 8 8 3 8 8 8 8 8 8 8 8 8 10 11 14 14 15 16 18 19 21 23 23 24 25 26 27 9 1 15 19 18 20 21 22 22 24 25 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 532 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3C000000000000000000000000000000000000003060C0000000000000C14000001E00100800000C3CE19806320E82C00600880220D208000208002020000888800E88C80F362286B11B84702124D01199B987D0F0B70EA000010000184000500002800030A000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 fumaric acid;(1S,2S)-2-[[2-(4-methoxyphenyl)-1-methyl-ethyl]amino]tetralin-1,5,6-triol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-2-butenedioic acid;(5S,6S)-6-[1-(4-methoxyphenyl)propan-2-ylamino]-5,6,7,8-tetrahydronaphthalene-1,2,5-triol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-but-2-enedioic acid;(5<I>S</I>,6<I>S</I>)-6-[1-(4-methoxyphenyl)propan-2-ylamino]-5,6,7,8-tetrahydronaphthalene-1,2,5-triol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-but-2-enedioic acid;(5S,6S)-6-[1-(4-methoxyphenyl)propan-2-ylamino]-5,6,7,8-tetrahydronaphthalene-1,2,5-triol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-but-2-enedioic acid;(5S,6S)-6-[1-(4-methoxyphenyl)propan-2-ylamino]-5,6,7,8-tetrahydronaphthalene-1,2,5-triol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 fumaric acid;(1S,2S)-2-[[2-(4-methoxyphenyl)-1-methyl-ethyl]amino]tetralin-1,5,6-triol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H25NO4.C4H4O4/c1-12(11-13-3-5-14(25-2)6-4-13)21-17-9-7-16-15(19(17)23)8-10-18(22)20(16)24;5-3(6)1-2-4(7)8/h3-6,8,10,12,17,19,21-24H,7,9,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12?,17-,19-;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MHCWQZOOJNJPJF-SPMRKCNWSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.18931688 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H29NO8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CC1=CC=C(C=C1)OC)NC2CCC3=C(C2O)C=CC(=C3O)O.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CC1=CC=C(C=C1)OC)N[C@H]2CCC3=C([C@@H]2O)C=CC(=C3O)O.C(=C/C(=O)O)\C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 157 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.18931688 33 3 2 1 1 1 0 0 2 -1