11378246 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 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 17 16 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 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 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 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 21 22 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 31 31 32 32 32 33 33 33 34 34 34 35 35 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 43 43 44 44 45 45 47 47 48 48 48 49 49 50 50 50 51 52 52 52 53 53 54 54 54 55 55 56 56 56 57 58 58 58 59 59 60 60 60 61 61 62 62 62 63 64 64 64 65 65 66 66 67 67 68 69 69 69 70 70 72 74 74 75 75 76 71 18 19 23 66 24 105 30 106 42 47 44 46 47 50 46 49 119 51 53 53 56 55 129 57 59 59 62 61 139 63 140 72 76 73 151 73 65 69 142 147 148 25 27 33 26 34 77 28 31 78 30 32 38 29 37 40 35 39 79 31 80 81 82 36 43 83 36 84 85 35 86 87 88 89 90 91 41 92 93 94 95 96 42 97 98 99 100 101 42 102 103 104 44 45 107 108 46 109 48 110 49 111 112 51 113 51 52 114 115 116 117 118 54 120 55 121 122 57 123 57 58 124 125 126 127 128 60 130 61 131 132 63 133 63 64 134 135 136 137 138 67 70 68 71 68 73 141 72 143 144 71 145 74 75 146 76 149 150 1 2 2 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 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 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 2 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 24 3 25 27 33 1 1 25 24 26 34 77 1 1 26 25 28 31 78 1 1 27 24 32 30 38 2 1 28 26 37 29 40 2 1 29 28 39 35 79 2 1 30 4 27 31 80 1 1 32 27 43 36 83 2 1 42 5 41 39 104 2 1 47 5 48 7 110 2 1 49 9 48 51 113 1 1 50 7 51 52 114 1 1 51 10 49 50 115 1 1 53 10 54 11 120 2 1 55 12 54 57 123 1 1 56 11 57 58 124 1 1 57 13 55 56 125 1 1 59 13 60 14 130 2 1 61 15 60 63 133 1 1 62 14 63 64 134 1 1 63 16 61 62 135 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 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 7.4921 9.2241 16.3182 15.4387 10.9292 17.5591 10.0632 19.3186 7.4651 7.4651 5.7331 5.7331 4.001 2.269 2.269 0.5369 9.1671 10.2241 8.2241 11.8222 10.9562 9.2241 9.2241 16.3144 15.4503 14.5823 16.3105 13.6743 13.6703 15.4426 14.5785 17.2556 17.2618 15.4704 14.5744 17.8423 12.7453 16.3067 12.737 13.6781 11.7994 11.7953 17.5626 16.9731 18.513 18.5108 10.0632 9.1972 8.3312 9.1972 8.3312 9.1972 6.5991 6.5991 5.7331 4.8671 4.8671 4.001 3.135 3.135 2.269 1.403 1.403 0.5369 9.2241 9.2241 10.0902 10.0902 8.3581 8.3581 8.3581 8.3581 10.9562 7.5491 7.8581 8.8581 16.1913 15.3168 13.6768 14.9044 14.3642 13.9683 17.8677 17.0129 17.8003 15.6906 16.0791 14.1789 14.9771 18.3047 18.3015 13.1517 12.3535 16.9267 16.3043 15.6867 12.3415 13.1398 14.2981 13.6805 13.0582 11.5926 11.1882 11.2589 16.8564 14.9006 16.5114 16.5132 19.0153 10.0632 8.7987 9.5957 8.3312 9.7341 8.3312 9.8172 9.1972 8.5772 7.4651 7.136 6.8112 7.2097 6.27 4.8671 4.3301 4.311 3.4641 3.691 6.27 3.135 3.7456 3.3471 2.8059 1.403 1.403 0.2269 0 0.8469 1.732 0 10.6271 9.7611 8.1461 7.7475 7.8212 6.9594 9.7611 8.6872 7.4937 9.2225 12.3592 6.5404 7.5404 13.2481 16.7447 12.1749 18.1262 13.6749 18.4087 12.1749 14.1749 14.1749 11.1749 12.1749 12.1749 15.1749 14.1749 1.4526 7.5404 7.5404 5.0404 3.5404 3.5404 8.5404 14.248 13.7447 14.2414 15.248 13.731 12.6894 15.7447 15.2414 15.5564 13.947 12.7033 12.1721 14.7539 14.2915 16.248 12.1361 14.731 13.7599 12.6749 16.5081 17.3159 16.8192 17.8192 12.6749 12.1749 12.6749 14.1749 13.6749 15.1749 13.6749 12.6749 12.1749 13.6749 12.6749 14.1749 12.6749 13.6749 14.1749 12.6749 13.6749 12.1749 4.5404 6.5404 5.0404 6.0404 3.0404 5.0404 6.0404 2.0404 4.5404 1.4526 0.5016 0.5016 13.3283 14.6692 11.8394 16.0526 15.8232 15.1313 15.655 13.3791 13.6398 12.1237 12.8211 11.6946 11.7007 14.341 15.1704 14.7598 14.7721 16.2504 16.868 16.2456 11.6586 11.6647 14.7286 15.351 14.7334 14.3444 13.6562 12.986 12.9401 17.0526 17.7298 16.9001 16.4558 12.0549 11.7 11.7 12.0549 14.4849 14.2949 15.1749 15.7949 15.1749 11.5549 13.3649 12.0923 12.7826 11.8649 14.2949 12.9849 14.7119 14.4849 13.638 10.8649 12.0549 13.5673 14.2576 14.4849 12.0549 14.2949 12.7119 11.8649 11.638 15.4849 13.8649 6.3504 3.2304 3.623 2.9328 4.7304 1.6442 8.8504 8.8504 0 0 4.7304 8 8 5 5 6 5 5 5 5 5 5 5 6 5 6 5 6 5 6 6 5 6 5 8 8 8 8 8 8 8 8 8 17 17 24 25 26 27 28 29 30 32 42 47 49 50 51 53 55 56 57 59 61 62 63 65 65 66 66 67 70 72 74 75 72 76 3 77 78 38 40 79 4 43 5 5 9 52 10 10 12 58 13 13 15 64 16 67 70 68 71 68 71 74 75 76 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1930 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 21 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3E004400000000000000000000000001A20400003468D1820000000060C1C000001E06104800000F5EF1D82732CD82C006428802ACD2C870C208102527000888998E6EC81F363AC5B7BBA779A8E7D011DFF9C7D8F9FE8F8404008002020080C80807100434010180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid;3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-2-(2-furanylmethylamino)-5-sulfamoylbenzoic acid;3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[[(2R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;3-[(3<I>S</I>,5<I>R</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,12<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>R</I>)-3-[(2<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-5-[(2<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-5-[(2<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2<I>H</I>-furan-5-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloranyl-2-(furan-2-ylmethylamino)-5-sulfamoyl-benzoic acid;3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-10,13-dimethyl-3-[(2R,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-12,14-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-2-(2-furfurylamino)-5-sulfamoyl-benzoic acid;3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C41H64O14.C12H11ClN2O5S/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22;13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3;1-5,15H,6H2,(H,16,17)(H2,14,18,19)/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZSUQPTYSQXRTQX-FZHNUIIGSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1110.4373270 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C53H75ClN2O19S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1111.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O.C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O.C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 334 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1110.4373270 76 21 21 0 0 0 0 0 2 -1