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23 25 26 36 72 1 1 27 1 29 2 79 2 1 28 15 32 29 80 2 1 29 3 27 28 81 1 1 30 4 19 37 82 1 1 31 21 38 39 83 1 1 32 5 28 33 84 1 1 33 2 32 40 85 1 1 45 6 53 46 113 2 1 46 45 50 55 114 1 1 47 11 49 48 115 2 1 48 12 47 52 116 1 1 49 9 47 10 117 2 1 52 13 48 54 121 1 1 54 10 52 58 124 1 1 44 39 112 51 120 56 2 1 55 46 125 56 51 59 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 11.1972 12.0632 12.9292 8.5991 14.6613 8.5991 6.001 8.0991 6.001 4.269 6.001 4.269 2.5369 10.3312 14.6613 9.4651 10.3312 9.4651 10.3312 10.3312 8.5991 11.1972 9.4651 11.1972 9.4651 10.3312 12.0632 13.7953 12.9292 9.4651 7.7331 13.7953 12.9292 11.1972 12.0632 8.5991 9.4651 7.7331 6.8671 12.9292 15.5273 14.6613 8.5991 6.8671 7.7331 6.8671 5.135 4.269 5.135 6.001 6.001 3.403 7.7331 3.403 6.8671 6.001 8.5991 2.5369 5.135 6.8671 3.403 10.0021 10.8681 9.2531 8.8546 10.3312 10.5432 10.9417 8.2006 8.9976 11.1972 9.4651 11.4092 11.8078 8.8546 9.2531 10.7297 9.9326 12.0632 13.7953 13.4662 9.4651 8.27 14.3322 12.3923 10.8872 11.7341 11.5072 12.3732 12.6002 11.7532 8.9091 8.0622 8.2891 9.6772 10.0757 8.3531 7.7331 7.1131 12.3092 12.9292 13.5492 13.4662 8.0622 14.6613 15.2173 16.0643 15.8373 15.2813 14.6613 14.0413 7.404 8.27 6.8671 5.135 3.732 5.135 5.789 5.3905 5.4641 3.403 7.1225 7.521 3.403 7.404 2.8469 2 2.2269 8.2891 9.136 8.9091 4.825 4.5981 5.445 2 7.1771 7.404 6.5571 3.093 2.866 3.713 2.5 1 3.5 1 0.5 -2 2.5 -0.134 -3.5 -3.5 -5.5 -6.5 -5.5 5 2.5 2.5 2 3.5 1 4 2 6.5 6.5 5.5 5.5 7 2 2 2.5 0.5 2.5 1 0.5 0.5 7 7 -0.5 3.5 2 -0.5 2 3.5 -1 1 -2.5 -2 -5 -5.5 -4 -2.5 0.5 -5 -3.5 -4 -1 -0.5 -4 -3.5 -1 -5 -7 2.81 1.69 4.0826 3.3923 0.38 3.4174 4.1077 1.525 1.525 7.12 7.12 4.9174 5.6077 5.6077 4.9174 7.475 7.475 2.62 2.62 2.81 1.12 2.81 1.31 0.19 -0.0369 0.19 1.0369 6.4631 7.31 7.5369 7.5369 7.31 6.4631 -1.0826 -0.3923 3.5 4.12 3.5 -0.5 -1.12 -0.5 3.81 0.69 -0.12 1.4631 1.69 2.5369 3.5 4.12 3.5 0.69 -2.81 -2.62 -5.62 -5.81 -3.38 -1.9174 -2.6077 0.81 -5.62 -3.3923 -4.0826 -3.38 -0.69 -2.9631 -3.19 -4.0369 -4.5369 -4.31 -3.4631 -0.4631 -1.31 -1.5369 -5.19 -5.5369 -4.69 -4.4631 -6.4631 -7.31 -7.5369 6 6 5 6 6 5 5 6 5 6 6 5 5 5 6 6 5 6 5 16 17 19 22 23 27 28 29 30 31 32 33 45 46 47 48 49 52 54 18 1 34 35 36 1 15 3 4 38 5 40 53 50 11 12 9 13 58 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1420 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F3C000000000000000000000000000000000000002C4890000000000000000000001E00000800000D3CF180070208030006008802A0D208000000002000000808010800481B101600810026400007E0009F8183F8ECECCE00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,5S,6S,7R,9R,11E,13Z,15R,16S)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-7-[2-[(3S,5R)-3,5-dimethyl-1-piperidyl]ethyl]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,5S,6S,7R,9R,11E,13Z,15R,16S)-6-[[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-7-[2-[(3S,5R)-3,5-dimethyl-1-piperidinyl]ethyl]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyl-2-oxanyl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>R</I>,5<I>S</I>,6<I>S</I>,7<I>R</I>,9<I>R</I>,11<I>E</I>,13<I>Z</I>,15<I>R</I>,16<I>S</I>)-6-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3<I>S</I>,5<I>R</I>)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,5S,6S,7R,9R,11E,13Z,15R,16S)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,5S,6S,7R,9R,11E,13Z,15R,16S)-15-[[(2R,3R,4R,5R,6R)-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxymethyl]-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-7-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-5,9,13-trimethyl-4-oxidanyl-1-oxacyclohexadeca-11,13-diene-2,10-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,5S,6S,7R,9R,11E,13Z,15R,16S)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-7-[2-[(3S,5R)-3,5-dimethylpiperidino]ethyl]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14+,25-19-/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36+,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JTSDBFGMPLKDCD-NXYWBGGVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 868.56604061 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C46H80N2O13 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 869.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CC(CC(C3)C)C)C)C)COC4C(C(C(C(O4)C)O)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@H]1[C@H](/C=C(\C=C\C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CCN3C[C@@H](C[C@@H](C3)C)C)C)/C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 186 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 868.56604061 61 19 19 0 2 2 0 0 1 14