70355276 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 8 8 8 8 8 8 8 8 8 8 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 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 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 24 25 25 25 26 27 27 27 28 28 29 29 31 31 32 32 33 33 34 34 35 35 18 58 26 29 31 30 31 35 32 69 33 70 34 71 36 72 36 12 15 16 22 13 17 37 14 21 38 18 19 39 20 26 40 18 41 42 20 43 44 45 24 25 46 47 48 23 49 50 51 52 53 24 54 55 28 27 56 57 29 30 59 60 30 61 62 63 32 64 33 65 34 66 35 67 36 68 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 12 15 16 22 1 1 12 11 17 13 37 2 1 13 12 14 21 38 1 1 14 13 19 18 39 2 1 15 11 26 20 40 2 1 18 1 14 16 45 1 1 19 14 25 24 46 2 1 31 3 5 32 64 3 1 32 6 31 33 65 1 1 33 7 34 32 66 2 1 34 8 33 35 67 1 1 35 5 34 36 68 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 10.6257 8.0622 6.3301 12.1789 4.5981 6.3301 4.5981 2.866 2.866 2 8.0009 7.6902 8.3581 9.3366 7.1962 8.9794 6.6962 9.6472 10.0441 6.3914 8.0192 8.3116 8.7089 9.7281 11.1003 7.1962 11.8373 10.4465 6.3301 11.5082 5.4641 5.4641 4.5981 3.732 3.732 2.866 7.3422 8.9208 10.1669 7.7485 8.7481 9.5058 6.7586 6.0893 10.0613 10.2925 5.8245 6.0822 7.6317 7.4761 7.7222 8.5042 8.9009 8.9387 8.1809 10.8573 11.6207 10.8184 12.2135 12.3872 10.2516 6.1181 5.7196 5.4641 5.4641 4.0611 3.1951 3.732 6.8671 5.135 2.866 2.3291 1.2403 -1.1752 -2.1752 5.4852 -2.1752 -4.1752 -5.1752 -4.1752 -1.1752 -2.6752 0.9084 1.859 2.6033 2.397 0.3248 0.7022 1.8547 1.4465 3.1615 0.9084 3.5882 -0.0421 4.3689 4.1541 2.9133 -0.6752 3.7096 4.9672 -1.1752 4.7434 -2.6752 -3.6752 -4.1752 -3.6752 -2.6752 -2.1752 2.6344 3.2403 2.2154 0.0431 0.127 0.3746 2.4715 1.9816 1.908 2.3486 1.1595 0.3711 4.0722 3.2892 -0.2347 -0.6314 0.1505 4.9447 4.6938 2.3429 2.5762 0.651 3.2168 3.996 5.5558 -0.5926 -1.2828 -2.0552 -4.2952 -4.4852 -3.3652 -2.0552 -3.8652 -5.4852 -4.7952 -0.8652 5 6 5 6 5 6 5 3 6 5 6 5 11 12 13 14 15 18 19 31 32 33 34 35 22 37 38 39 26 1 46 3 6 7 8 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 947 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783C00000000000000000000000000000180000000346081000000000060C00000001A00000800000F14B080030208000006008802A0D2080200000020000000080140004811101600010422400005A0000F0103CAECFCCF8000000000000000C000060000300001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,11R,13S,14S,17S)-11-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethoxy]tetrahydropyran-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,11R,13S,14S,17S)-11-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxanecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>)-3,4,5-trihydroxy-6-[2-[(8<I>S</I>,9<I>S</I>,10<I>R</I>,11<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-11-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,11R,13S,14S,17S)-11-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R)-6-[2-[(8S,9S,10R,11R,13S,14S,17S)-13-methyl-11-oxidanyl-3-oxidanylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethoxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,11R,13S,14S,17S)-11-hydroxy-3-keto-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethoxy]tetrahydropyran-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H36O10/c1-26-9-17(28)19-13-5-3-12(27)8-11(13)2-4-14(19)15(26)6-7-16(26)18(29)10-35-25-22(32)20(30)21(31)23(36-25)24(33)34/h8,13-17,19-23,25,28,30-32H,2-7,9-10H2,1H3,(H,33,34)/t13-,14-,15-,16+,17+,19+,20-,21-,22+,23-,25?,26-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HGQBJJOLCLRWOT-RQLGLFRBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 508.23084734 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H36O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 508.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC12CC(C3C(C1CCC2C(=O)COC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=CC(=O)CCC35)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@]12C[C@H]([C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@H]35)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 171 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 508.23084734 36 12 11 1 0 0 0 0 1 -1