44630310 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 8 8 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 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 10 -1 17 1 1 1 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 32 32 33 34 34 34 35 35 36 36 36 37 37 37 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 45 45 45 46 46 46 48 48 49 49 50 50 51 51 51 52 53 53 55 55 56 56 57 57 57 58 32 48 33 48 51 47 106 47 49 53 50 111 52 112 53 57 54 54 55 117 56 118 58 119 59 120 59 121 122 123 124 20 21 23 34 20 22 30 36 33 60 26 29 37 24 25 61 25 62 63 32 42 43 64 65 27 38 28 39 66 31 40 45 31 67 68 35 69 70 71 72 35 73 38 74 75 76 77 78 79 80 81 82 83 84 85 41 86 87 44 88 89 44 46 47 90 91 92 93 94 95 96 97 98 99 100 101 102 103 49 104 50 105 52 107 52 54 108 109 55 110 56 113 58 114 58 59 115 116 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 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 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 1 1 1 1 1 1 1 1 1 1 18 20 23 21 34 2 1 19 20 30 22 36 2 1 20 18 19 33 60 1 1 21 18 26 29 37 1 1 22 19 25 24 61 2 1 27 26 28 39 66 1 1 28 27 31 40 45 1 1 32 1 35 24 73 2 1 41 39 44 46 47 1 1 48 1 3 49 104 1 1 49 6 48 50 105 1 1 50 7 52 49 107 2 1 51 3 52 54 108 1 1 52 8 50 51 109 1 1 53 6 55 9 110 2 1 55 12 53 56 113 1 1 56 13 58 55 114 2 1 57 9 58 59 115 1 1 58 14 56 57 116 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 7.4436 5.7485 5.7115 6.4512 4.9648 7.4436 5.7115 3.9795 6.5775 3.1134 3.9795 9.1756 9.1756 7.4436 5.7115 4.8455 0.5369 8.3446 7.4685 7.4805 8.3408 8.3686 9.2566 8.3811 9.2686 7.4728 7.4528 8.3488 9.2488 6.5186 9.2528 7.4436 6.6126 9.3288 6.506 6.6044 9.3262 6.6087 6.4988 8.3529 6.4779 9.3811 8.8878 7.4112 9.2089 5.478 5.9646 6.5775 6.5775 5.7115 4.8455 4.8455 7.4436 3.9795 8.3096 8.3096 6.5775 7.4436 5.7115 8.215 9.1079 9.8686 9.4589 9.4844 9.8782 6.7267 9.4556 9.8601 6.3163 5.9065 9.8633 9.4641 7.9811 9.4388 9.9389 9.2188 5.8964 6.2902 6.9165 6.0687 6.2923 9.2209 9.9372 9.4316 6.0706 5.886 6.3011 8.9634 8.5642 9.3858 10.0011 9.3763 8.3532 9.2019 9.4223 7.8067 7.0084 9.5251 9.7422 8.8928 5.4685 4.8581 5.4876 6.5775 7.1145 6.133 6.2484 4.8455 4.3086 7.9805 5.1746 3.9795 8.8465 8.3096 6.0406 6.9066 9.1756 9.7126 7.9805 6.2484 1.0739 0 0.2269 0.8469 6.31 10.5002 6.31 16.8819 15.9928 4.31 3.31 4.31 2.81 5.81 7.31 3.31 1.31 0.31 0.31 1.81 8.707 11.0102 9.4653 10.5069 12.0102 8.941 10.5069 7.8561 9.4653 12.5069 13.5483 14.0795 12.5206 8.941 13.5622 7.31 11.0035 11.1877 7.8561 9.9687 11.8404 12.0035 14.0653 15.1645 15.1501 7.8638 6.994 15.7034 14.5895 15.1346 16.0083 5.81 4.81 4.31 5.81 4.81 3.31 6.31 2.81 1.81 1.81 1.31 1.31 10.0791 8.5217 10.4079 11.093 8.8841 9.5785 13.1064 11.9361 12.6243 9.5271 8.842 13.4537 14.1451 7.001 10.5775 11.2977 11.7978 7.9693 7.2749 10.5044 10.2807 9.4329 11.2294 11.7351 12.4514 12.3115 14.1596 13.4776 15.0561 15.7474 7.2438 7.8686 8.4838 6.6798 6.4594 7.3081 16.1809 16.1747 14.0562 14.9057 15.1228 15.7546 15.1251 14.5147 6.43 5.12 17.414 4 6.43 5.12 3.62 3 3.69 2.5 1.19 2.12 1 3.93 1.62 0 0 9.017 8.397 9.2439 8.1701 5 5 6 6 6 5 5 5 6 6 6 5 5 6 5 6 5 5 6 18 19 20 21 22 27 28 32 41 48 49 50 51 52 53 55 56 57 58 34 36 60 37 61 66 45 1 46 1 6 7 54 8 6 12 13 59 14 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1730 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07E3E000000000000000000000000000000000000003468C1820000000000C00000001A00100800000F14B080030208000006008802A0D2080200000020000000080140004811101600010422400005A0000F0103CAECFCCF8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ammonium;(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 ammonium;(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-2-oxanyl]oxy]-3,4-dihydroxy-2-oxanecarboxylate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 azanium;(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-6-[[(3<I>S</I>,4<I>a</I><I>R</I>,6<I>a</I><I>R</I>,6<I>b</I><I>S</I>,8<I>a</I><I>S</I>,11<I>S</I>,12<I>a</I><I>R</I>,14<I>a</I><I>R</I>,14<I>b</I><I>S</I>)-11-carboxy-4,4,6<I>a</I>,6<I>b</I>,8<I>a</I>,11,14<I>b</I>-heptamethyl-14-oxo-2,3,4<I>a</I>,5,6,7,8,9,10,12,12<I>a</I>,14<I>a</I>-dodecahydro-1<I>H</I>-picen-3-yl]oxy]-5-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 azanium;(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 azanium;(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxidanylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxane-2-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 ammonium;(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-14-keto-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-carboxylate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ILRKKHJEINIICQ-OOFFSTKBSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 839.43033499 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C42H65NO16 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 840.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)[O-])O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.[NH4+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.[NH4+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 271 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 839.43033499 59 19 19 0 0 0 0 0 2 -1