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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 13.3321 11.6371 11.6001 12.3398 10.8533 13.3321 5.8003 11.6001 9.868 12.4661 9.002 9.868 15.0642 0.5381 15.0642 13.3321 11.6001 10.7341 4.5124 14.2332 13.3571 13.3691 14.2293 14.2571 15.1452 14.2697 15.1572 13.3614 13.3413 14.2373 15.1374 12.4072 15.1414 13.3321 12.5012 15.2173 12.3946 12.493 15.2148 12.4973 12.3874 14.2415 12.3665 15.2696 14.7763 13.2998 15.0975 11.3666 11.8532 12.4661 12.4661 4.0682 4.9343 4.9343 11.6001 3.8652 10.7341 4.0522 5.8443 10.7341 3.2022 3.7815 4.0682 4.9502 5.8523 3.2022 4.7203 3.9771 13.3321 2.3083 9.868 3.9248 2.9785 2.3083 2.9262 14.1982 1.4022 1.4022 14.1982 12.4661 13.3321 11.6001 14.1036 14.9965 15.7572 15.3474 15.373 15.7668 12.6152 15.3442 15.7486 12.2049 11.7951 15.7518 15.3527 13.8697 15.3273 15.8275 15.1073 11.785 12.1788 12.805 11.9572 12.1809 15.1095 15.8258 15.3201 11.9592 11.7746 12.1896 14.8519 14.4528 15.2744 15.8896 15.2649 14.2418 15.0905 15.3109 13.6953 12.897 15.4137 15.6308 14.7813 11.3571 10.7467 11.3762 12.4661 13.0031 5.3593 12.0215 12.137 3.2704 4.4568 3.443 3.8342 10.7341 6.4559 6.0488 10.1971 3.5899 3.1751 4.4668 3.6697 4.5493 5.3475 6.0659 6.4623 5.2951 5.0488 3.7702 6.3372 13.8691 2.3154 11.0632 4.544 3.8924 2.3594 3.011 2.3154 2.8937 2.307 9.868 14.7351 0.8665 14.1982 8.4651 11.9292 12.7952 0 15.0642 15.6011 13.8691 12.137 6.31 10.5002 6.31 16.8819 15.9928 4.31 8.3516 3.31 4.31 2.81 5.81 7.31 3.31 7.3275 1.31 0.31 0.31 1.81 8.8425 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 7.3516 7.8516 8.8516 4.31 7.7215 5.81 6.3101 7.3448 4.81 7.8516 8.5172 9.3516 5.7824 6.3032 8.8516 9.8207 10.4898 3.31 7.317 6.31 11.4885 10.4375 9.3863 11.4361 2.81 7.8308 8.8724 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 9.5877 17.414 4 7.8967 7.9068 6.4256 5.7297 6.43 7.2434 7.9301 5.12 9.1068 8.3882 9.8266 9.8266 5.3095 5.3064 5.7211 6.414 9.5884 10.3465 9.9054 8.0416 3.62 6.697 3 11.5209 12.1076 10.405 9.8183 10.0062 12.0553 11.4037 3.69 2.5 9.1845 1.19 6.12 2.12 1 7.6354 3.93 1.62 0 0 5 5 6 6 6 5 5 5 6 6 6 5 5 5 5 5 6 8 8 8 5 8 8 6 8 5 5 6 20 21 22 23 24 29 30 34 43 50 51 52 53 54 55 57 60 61 61 66 69 70 74 76 77 79 80 81 36 38 83 39 84 89 47 1 48 1 6 58 7 129 8 71 9 66 70 74 6 77 78 13 78 15 82 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2220 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07E3E000000000000000000000000006000000000003C68D1830000160000F10000001E00000800000F7CF19807320E830006008802A0D208020200002020000888014E08C81B3636829117A6700025E0119F9907FAECFCCFA000010000100000D000068000342000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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;(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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;(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol 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>,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;(1<I>S</I>,9<I>R</I>,10<I>S</I>)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.0<SUP>1,10</SUP>.0<SUP>2,7</SUP>]heptadeca-2(7),3,5-triene-4,10-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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;(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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;(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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;(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C42H62O16.C21H29NO2/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;23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;19-,20+,21-/m01/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CXKBPQUYKMDBGZ-XBEHHEHFSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1149.62361505 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C63H91NO18 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1150.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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.C1CCC2(C3CC4=C(C2(C1)CCN3CC5CCC5)C=C(C=C4)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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.C1CC[C@]2([C@H]3CC4=C([C@]2(C1)CCN3CC5CCC5)C=C(C=C4)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 311 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1149.62361505 82 22 22 0 0 0 0 0 2 -1