70675841 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 16 8 8 8 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 12 15 15 16 16 16 17 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 23 23 24 25 26 26 27 27 29 29 29 30 30 30 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 39 39 39 40 40 40 41 41 41 12 13 14 41 19 24 20 28 24 31 25 32 22 51 23 52 27 37 28 31 32 78 79 80 38 39 40 18 19 20 23 21 24 27 22 28 26 42 26 29 43 25 30 25 44 45 46 47 48 31 49 33 34 35 32 36 50 53 54 55 56 57 58 59 60 61 62 63 64 38 65 66 67 68 69 70 71 72 73 74 75 76 77 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 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 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 17 18 20 19 23 2 1 18 17 24 21 27 2 1 19 2 22 17 28 2 1 20 3 17 26 42 1 1 21 18 26 29 43 1 1 22 6 19 25 30 1 1 23 7 25 17 44 2 1 24 2 18 4 45 2 1 25 5 23 22 46 2 1 27 8 31 18 49 2 1 30 22 32 36 50 1 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 7.4602 7.4162 5.725 9.2063 4.3307 5.9351 6.1208 8.7115 4.829 10.4632 3.0739 8.3262 6.9602 7.9602 0.5369 10.4436 6.9214 7.911 6.6156 6.6156 8.2168 5.6261 6.1208 8.2168 5.3203 7.4162 8.7115 5.725 9.1678 4.8255 9.5121 4.0249 10.1189 8.8588 10.0159 4.8255 9.5776 9.5776 10.4436 11.3096 6.5942 6.3553 8.3497 5.5684 8.4794 5.0576 7.0013 7.831 9.264 5.3779 6.5415 5.5839 9.9273 10.7085 10.3105 8.2691 8.6672 9.4484 10.3444 10.5416 9.6873 5.4455 4.8255 4.2055 10.1881 9.7896 8.967 9.3655 9.8236 10.4436 11.0636 11.6196 11.8465 10.9996 6.2842 6.0572 6.9042 8.8632 1.0739 0 1.0369 10.6274 8.1583 10.0457 9.1046 10.9968 7.523 7.523 9.8118 8.7956 10.3547 1.5369 1.903 0.1709 5.8737 5.523 9.1046 9.1046 10.0457 8.1635 8.1635 10.0457 8.523 10.0457 9.1046 7.5818 8.523 9.3678 7.8545 10.6274 9.1046 10.0457 7.5454 6.9034 8.3844 11.6274 7.023 6.023 4.523 6.023 0.5369 7.3543 7.3239 8.2415 10.8541 8.2962 7.1211 7.1211 8.2415 10.9089 11.1257 7.213 6.9558 7.3538 8.1351 7.095 6.3138 6.7118 7.8586 8.7129 8.9102 11.6274 12.2474 11.6274 6.9153 7.6056 6.1306 5.4403 4.523 3.903 4.523 5.486 6.333 6.5599 1.0739 0.2269 0 1.2269 6.1837 6.1837 6 5 5 6 5 5 5 5 5 6 5 17 18 19 20 21 22 23 24 25 27 30 23 21 2 42 43 6 7 45 46 8 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1120 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07A3C004000000000000000000000000001A3448910000000000000122400000000001E04000800000F54F18007820803000682080000900872000000000000000001480000131016000004234000052000170001CAEEFCCF8000000000000000000000000000000184000C200000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R,3R,6R,7S,8S,10R,11R,12R,13S,16S,17R)-8-tert-butyl-6-[2-(dimethylamino)ethoxy]-12,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione;methanesulfonic acid;hydrate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R,3R,6R,7S,8S,10R,11R,12R,13S,16S,17R)-8-tert-butyl-6-[2-(dimethylamino)ethoxy]-12,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione;methanesulfonic acid;hydrate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (1<I>R</I>,3<I>R</I>,6<I>R</I>,7<I>S</I>,8<I>S</I>,10<I>R</I>,11<I>R</I>,12<I>R</I>,13<I>S</I>,16<I>S</I>,17<I>R</I>)-8-<I>tert</I>-butyl-6-[2-(dimethylamino)ethoxy]-12,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0<SUP>1,11</SUP>.0<SUP>3,7</SUP>.0<SUP>7,11</SUP>.0<SUP>13,17</SUP>]nonadecane-5,15,18-trione;methanesulfonic acid;hydrate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R,3R,6R,7S,8S,10R,11R,12R,13S,16S,17R)-8-tert-butyl-6-[2-(dimethylamino)ethoxy]-12,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione;methanesulfonic acid;hydrate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R,3R,6R,7S,8S,10R,11R,12R,13S,16S,17R)-8-tert-butyl-6-[2-(dimethylamino)ethoxy]-16-methyl-12,17-bis(oxidanyl)-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione;methanesulfonic acid;hydrate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R,3R,6R,7S,8S,10R,11R,12R,13S,16S,17R)-8-tert-butyl-6-[2-(dimethylamino)ethoxy]-12,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione;mesylic acid;hydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H33NO10.CH4O3S.H2O/c1-10-16(27)33-14-13(26)22-12-9-11(20(2,3)4)21(22)15(31-8-7-25(5)6)17(28)34-19(21)35-24(22,18(29)32-12)23(10,14)30;1-5(2,3)4;/h10-15,19,26,30H,7-9H2,1-6H3;1H3,(H,2,3,4);1H2/t10-,11+,12-,13+,14+,15+,19+,21+,22+,23-,24-;;/m1../s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WGPQOIFLBAYNDE-ILZBEBSESA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 609.20912609 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H39NO14S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 609.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)OCCN(C)C)O.CS(=O)(=O)O.O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3([C@H]2O)[C@@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)OCCN(C)C)O.CS(=O)(=O)O.O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 205 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 609.20912609 41 11 11 0 0 0 0 0 3 -1