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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 5.5517 4.4294 8.0176 3.8197 8.8837 5.5517 6.0694 11.6157 11.4818 3.9786 7.4836 2.5873 3.8197 4.5858 5.5517 6.5176 7.0176 3.6948 4.6857 6.5176 2.9877 4.7422 3.4417 3.8197 4.6857 7.1264 8.8837 2.9536 3.1829 10.6157 9.7497 2.9536 10.6157 9.7497 4.2374 5.5262 2 6.7765 3.3714 5.1034 2.9536 2.195 11.1157 2.0876 4.6857 9.7497 4.9729 4.9445 2.9536 2.0876 12.1157 4.049 3.0127 5.0598 6.3184 7.3276 3.213 4.0325 5.2226 6.2434 4.1299 4.8392 5.3546 3.2827 4.6857 6.6345 7.5038 7.6183 8.3467 2.3431 2.7416 2.7498 9.3512 10.1482 2.9536 10.6157 9.2128 5.4453 4.9115 5.6071 1.903 1.3876 2.097 5.5696 2.9536 2.0987 1.5825 2.2912 10.5788 11.4257 11.6527 2.3976 1.5507 1.7776 6.0887 4.3757 5.2226 4.9957 10.3697 9.7497 9.1297 5.1071 5.5923 5.3829 5.3829 4.5061 11.4818 2.3336 2.9536 3.5736 2.3976 1.5507 1.7776 12.6527 12.4257 11.5788 3.8118 3.4762 4.2863 3.1731 2.4138 2.8522 -0.8149 1.4316 1.3099 -0.8149 2.8099 -2.8149 3.849 1.8099 3.3099 5.0561 3.849 4.2108 -3.8149 0.4439 0.1851 0.4439 1.3099 -0.0101 -1.3149 2.176 0.697 -0.5438 1.588 -2.8149 -2.3149 -0.3494 1.8099 -2.3149 2.554 1.8099 1.3099 -1.3149 2.8099 3.3099 4.0902 2.0454 0.5406 3.1419 3.5902 3.5902 -4.3149 2.3987 0.9439 -0.8149 -4.3149 4.3099 2.5987 4.7973 -5.3149 -3.8149 2.676 2.216 5.3149 -0.1923 -0.1432 0.773 -0.4003 -0.5301 -1.6249 1.6199 -0.6408 -1.1562 -0.4468 -3.1249 -2.9349 -0.7269 -0.8413 0.028 2.1199 -2.2072 -2.8975 2.9976 0.835 0.835 -0.6949 3.4299 3.6199 2.6601 1.9645 1.4307 1.153 0.4436 -0.0718 3.1814 -3.6949 3.0112 2.3025 1.7862 0.6339 0.407 1.2539 -0.278 -0.5049 -1.3518 -2.5049 -4.8518 -4.6249 -3.778 4.3099 4.9299 4.3099 1.9934 2.6258 4.3589 5.2357 5.2357 3.9299 -5.3149 -5.9349 -5.3149 -3.278 -3.5049 -4.3518 2.366 3.2129 2.986 2.7888 1.9788 1.6432 5.9138 5.4754 4.716 6 5 6 5 5 5 5 6 6 6 6 5 6 5 6 6 14 15 16 17 19 20 24 25 27 29 30 32 33 34 35 40 22 1 26 3 1 36 13 6 3 42 8 44 9 46 10 47 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1330 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07E3C00000000000000000000000000000100000000244800000000000000000000001E00000800000D7CF18007020803000600880280D0080200080020200000080148000813101600800426400007E0009F0003C8ECFCCE00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-11-[(2S,3R,4S,6R)-3-hydroxy-4-[isopropyl(methyl)amino]-6-methyl-tetrahydropyran-2-yl]oxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-4-methoxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-9-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-11-[[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]-2-oxanyl]oxy]-4-methoxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,4<I>R</I>,5<I>R</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,11<I>R</I>,12<I>R</I>)-5-ethyl-9-[(2<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,6<I>R</I>)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-4-methoxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-4-methoxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-4-methoxy-9-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-11-[(2S,3R,4S,6R)-6-methyl-4-[methyl(propan-2-yl)amino]-3-oxidanyl-oxan-2-yl]oxy-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-11-[(2S,3R,4S,6R)-3-hydroxy-4-[isopropyl(methyl)amino]-6-methyl-tetrahydropyran-2-yl]oxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-4-methoxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C40H69NO12/c1-16-28-40(12,47-15)33(43)23(6)31-21(4)18-39(11,53-31)35(52-37-30(42)27(17-22(5)48-37)41(13)20(2)3)24(7)32(25(8)36(45)50-28)51-29-19-38(10,46-14)34(44)26(9)49-29/h20,22-30,32,34-35,37,42,44H,16-19H2,1-15H3/t22-,23+,24+,25-,26+,27+,28-,29+,30-,32+,34+,35-,37+,38-,39-,40-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BELMMAAWNYFCGF-PZXAHSFZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 755.48197664 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C40H69NO12 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 756.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1C(C(=O)C(C2=C(CC(O2)(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C(C)C)O)C)C)C)(C)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@@H]1[C@@](C(=O)[C@H](C2=C(C[C@@](O2)([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C(C)C)O)C)C)C)(C)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 152 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 755.48197664 53 16 16 0 0 0 0 0 1 -1