71494703 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 16 8 8 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 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 2 2 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 21 21 21 21 22 22 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 35 35 36 37 37 37 38 38 39 39 39 40 40 40 41 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1 1 25 22 28 27 69 2 1 30 29 31 42 74 1 1 31 30 34 43 48 1 1 35 2 38 27 81 2 1 44 42 47 49 50 1 1 51 2 4 52 112 1 1 52 7 51 53 113 1 1 53 8 55 52 115 2 1 54 4 55 57 116 1 1 55 9 53 54 117 1 1 56 7 58 10 118 2 1 58 13 56 59 121 1 1 59 14 61 58 122 2 1 60 10 61 62 124 1 1 61 15 59 60 125 1 1 64 20 63 66 132 3 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 10.8627 4.8671 3.172 3.135 3.8747 2.3882 4.8671 3.135 1.403 4.001 0.5369 1.403 6.5991 6.5991 4.8671 3.135 2.269 13.4608 12.5947 10.8627 5.7681 4.892 4.904 5.7643 5.792 6.6801 5.8046 6.6921 4.8963 4.8762 5.7722 6.6723 3.9421 6.6763 4.8671 4.0361 6.7522 3.9295 4.0279 6.7497 4.0322 3.9223 5.7764 3.9014 6.8046 6.3113 4.8347 6.6324 2.9015 3.3881 4.001 4.001 3.135 2.269 2.269 4.8671 1.403 5.7331 5.7331 4.001 4.8671 3.135 11.7287 11.7287 10.8627 12.5947 9.9967 5.6385 6.5314 7.2921 6.8824 6.9079 7.3017 4.1502 6.8791 7.2836 3.7398 3.33 7.2868 6.8876 5.4046 6.8623 7.3624 6.6422 3.3199 3.7137 4.34 3.4922 3.7158 6.6444 7.3607 6.855 3.4941 3.3095 3.7246 6.3869 5.9877 6.8094 7.4246 6.7998 5.7767 6.6254 6.8458 5.2302 4.4319 6.9486 7.1658 6.3162 2.892 2.2816 2.9111 4.538 4.001 3.5565 2.5981 2.269 1.732 4.3301 2.5981 1.403 6.27 5.7331 0 3.4641 4.3301 6.5991 7.136 5.404 3.672 11.9408 12.3393 11.7287 10.6506 10.2521 10.3257 10.8627 9.6867 9.4597 10.3067 13.9977 7.2255 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 9.7255 11.2255 10.2255 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 8.7255 9.7255 8.2255 10.2255 6.7255 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 5.5 4.19 17.414 4 6.43 5.12 3.62 3 3.69 2.5 1.19 6.12 2.12 1 3.93 1.62 0 0 8.1428 8.8331 10.3455 8.8081 8.1178 9.9155 10.8455 7.2624 6.4155 6.1885 10.0355 5 5 6 6 6 5 5 5 6 6 6 5 5 6 5 6 5 5 6 3 21 22 23 24 25 30 31 35 44 51 52 53 54 55 56 58 59 60 61 64 37 39 68 40 69 74 48 2 49 2 7 8 57 9 7 13 14 62 15 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1830 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07E3E004000000000000000000000000000000000003468C1820000000000C00000001E04100800000F3CF5C0078208004006088802A0D20802000000200010000881C0004813101620010422400005B0000F0103CAECFCCF8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(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]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;2-amino-4-methylsulfanyl-butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,5S,6S)-2-[[(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]-6-carboxy-4,5-dihydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid;2-amino-4-(methylthio)butanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-2-[[(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]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;2-amino-4-methylsulfanylbutanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(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]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;2-amino-4-methylsulfanylbutanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(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]-6-carboxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid;2-azanyl-4-methylsulfanyl-butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(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]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;2-amino-4-(methylthio)butyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C42H62O16.C5H11NO2S/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;1-9-3-2-4(6)5(7)8/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);4H,2-3,6H2,1H3,(H,7,8)/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 HCBLBTIEHJNNRH-OOFFSTKBSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 971.45483565 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C47H73NO18S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 972.1 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.CSCCC(C(=O)O)N 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.CSCCC(C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 356 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 971.45483565 67 20 19 1 0 0 0 0 2 -1