71499333 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 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 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 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 18 19 19 19 19 20 20 21 21 21 22 22 22 23 23 23 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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 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 2 1 1 1 2 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 77 1 1 21 18 26 29 37 1 1 22 19 25 24 78 2 1 27 26 28 39 83 1 1 28 27 31 40 45 1 1 32 1 35 24 90 2 1 41 39 44 46 47 1 1 48 1 3 49 121 1 1 49 6 48 50 122 1 1 50 7 52 49 124 2 1 51 3 52 61 125 1 1 52 8 50 51 126 1 1 53 54 56 57 60 1 1 54 53 59 55 127 2 1 55 17 54 62 128 1 1 58 6 67 9 135 2 1 67 12 58 69 147 1 1 69 13 72 67 149 2 1 71 9 72 76 152 1 1 72 14 69 71 153 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 13.33 11.6349 11.5979 12.3376 10.8512 13.33 11.5979 9.8659 12.464 8.9998 9.8659 15.062 15.062 13.33 11.5979 10.7319 4.51 14.231 13.3549 13.3669 14.2272 14.255 15.143 14.2675 15.155 13.3592 13.3392 14.2352 15.1352 12.405 15.1392 13.33 12.499 15.2152 12.3924 12.4908 15.2127 12.4951 12.3852 14.2393 12.3643 15.2675 14.7742 13.2976 15.0953 11.3644 11.851 12.464 12.464 11.5979 10.7319 10.7319 4.0659 4.9319 4.9319 4.0498 3.8628 13.33 5.8419 3.1998 9.8659 4.0659 4.9478 5.8499 3.7792 3.1998 14.196 2.3059 14.196 2.3059 12.464 13.33 1.3998 1.3998 0.5357 11.5979 14.1014 14.9943 15.755 15.3453 15.3708 15.7646 12.6131 15.342 15.7465 12.2027 11.7929 15.7497 15.3505 13.8675 15.3252 15.8253 15.1052 11.7829 12.1767 12.8029 11.9551 12.1787 15.1073 15.8236 15.318 11.957 11.7725 12.1875 14.8498 14.4506 15.2723 15.8875 15.2627 14.2396 15.0883 15.3087 13.6931 12.8948 15.4115 15.6287 14.7792 11.3549 10.7445 11.374 12.464 13.0009 12.0194 12.1349 10.7319 10.195 5.668 5.3569 3.4407 3.8318 3.268 4.4544 6.4535 6.0464 13.8669 11.061 4.4644 3.6673 4.5469 5.3452 6.0635 6.4599 3.5876 3.1727 4.6389 9.8659 14.7329 2.3131 14.196 2.3131 8.4629 11.927 12.793 0.8641 15.062 0.2237 0 0.8478 15.599 13.8669 12.1349 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 9.8932 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 8.4023 8.9023 9.9023 7.3608 8.7722 3.31 8.3955 8.9023 6.31 10.4023 6.833 7.3539 9.5678 9.9023 2.81 8.3676 1.81 10.437 1.81 1.31 8.8815 9.9231 8.3782 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 9.3273 10.6384 7.4763 6.7804 8.9474 8.9575 8.2941 8.9807 3.62 3 10.8772 10.8772 6.3602 6.3571 6.7718 7.4646 10.1575 9.4389 10.4997 3.69 2.5 7.7477 1.19 11.0569 6.12 2.12 1 10.2352 3.93 8.9139 8.0661 7.8424 1.62 0 0 5 5 6 6 6 5 5 5 6 6 6 5 5 6 5 5 5 5 8 8 8 6 8 5 8 5 6 8 18 19 20 21 22 27 28 32 41 48 49 50 51 52 53 54 55 58 60 60 66 67 68 69 70 71 72 73 34 36 77 37 78 83 45 1 46 1 6 7 61 8 56 127 128 6 66 68 70 12 73 13 74 76 14 74 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 2060 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07E3E000000000000000000000000000000000000003C68D1830000160000F10000001E00100800000F3CF19807320882C006008802A0D208020200002000000888814800C8193036809115A6600025B0008F8907DAECFCCFC000020000100000D000068000340000000000000000 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;(1R,9R,10R)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene 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;(1R,9R,10R)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene 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;(1<I>R</I>,9<I>R</I>,10<I>R</I>)-4-methyl-17-azatetracyclo[7.5.3.0<SUP>1,10</SUP>.0<SUP>2,7</SUP>]heptadeca-2(7),3,5-triene 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;(1R,9R,10R)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene 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;(1R,9R,10R)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene 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;(1R,9R,10R)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C42H62O16.C17H23N/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;1-12-5-6-13-11-16-14-4-2-3-7-17(14,8-9-18-16)15(13)10-12/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);5-6,10,14,16,18H,2-4,7-9,11H2,1H3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;14-,16+,17+/m00/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BQCXDUSAEYTYBI-OMQWAWAQSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1063.58683562 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C59H85NO16 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1064.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC2=C(CC3C4C2(CCCC4)CCN3)C=C1.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 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC2=C(C[C@@H]3[C@H]4[C@@]2(CCCC4)CCN3)C=C1.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 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 279 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1063.58683562 76 22 22 0 0 0 0 0 2 -1