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1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 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 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 21 22 27 24 81 2 1 22 2 21 23 82 1 1 23 22 26 30 83 1 1 24 1 21 25 84 1 1 25 24 29 31 85 1 1 26 3 28 23 86 2 1 28 26 32 34 90 1 1 29 4 33 25 91 2 1 40 5 7 42 45 1 1 33 29 103 36 105 5 2 1 34 28 104 37 106 41 2 1 41 37 113 47 55 57 1 1 54 51 52 62 132 19 2 1 70 69 149 71 150 72 2 1 72 71 151 73 152 74 2 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 5.3419 2.9811 3.6446 7.5332 9.321 3.6777 9.794 7.4216 8.1909 6.4425 6.4425 2.9889 3.2087 10.2171 10.2171 4.3535 4.6269 5.0302 4.0151 2.3426 4.4069 3.4256 2.5955 5.0644 6.0456 2.6634 3.4926 1.8333 6.8757 1.6142 6.9619 0.8872 7.7737 1.9012 4.6485 8.6038 2.7991 7.2095 4.926 9.3888 2.867 8.4001 8.1909 9.057 10.3593 7.3249 3.8647 7.3249 9.057 8.1909 6.431 5.5249 6.431 5.5249 3.7968 9.923 4.7976 3.7077 5.3376 4.0461 5.676 4.6608 0.6106 0.6106 1.4766 1.4766 2.3426 5.3686 3.2087 4.0747 4.9407 5.8067 6.6728 7.5388 8.4048 7.5388 9.2708 9.2708 8.4048 10.8007 4.9636 3.6739 2.2959 4.7186 6.0066 3.071 3.7437 2.9257 3.2414 1.3661 6.675 1.4948 1.0059 1.7337 7.2102 7.53 6.7136 2.3623 1.088 0.3006 0.6864 3.965 7.8158 1.3865 8.6546 3.366 6.6228 7.0088 7.7961 4.3304 5.098 5.5217 2.4594 10.2096 10.9609 10.509 3.1696 3.311 5.34 5.9486 10.233 10.4599 9.613 4.9924 5.0209 5.376 4.5743 4.0437 3.4351 6.2141 6.0727 4.9729 0 0.3985 0.3985 0 1.0781 1.8751 3.4332 1.8751 1.0781 2.5547 2.9532 8.7279 5.9521 5.5784 4.7852 6.983 4.0747 4.9407 5.8067 6.6728 8.4048 7.0018 8.4048 11.2615 11.2615 2.2771 2.9028 5.5466 2.1194 3.5705 1.7965 5.476 4.8774 8.643 8.6776 4.6085 6.6922 16.3556 15.1604 13.5509 7.3235 6.7238 9.2055 6.3825 14.8556 3.9913 3.7986 4.3562 3.2378 3.4304 5.3539 4.3963 5.9116 2.8728 4.1636 3.8309 6.2354 3.3129 6.9092 1.5564 2.7553 7.3493 1.1732 0.5957 4.5682 8.347 4.6712 5.643 6.143 4.3268 6.143 8.2791 7.143 7.143 7.643 5.6084 7.1639 7.6777 6.1222 7.2814 7.643 8.6392 8.087 7.5009 9.028 8.4419 5.6189 13.8556 14.8556 13.3556 15.3556 13.8556 10.1465 15.3556 14.8556 15.3556 14.8556 15.3556 14.8556 15.3556 13.8556 14.8556 13.8556 13.3556 14.3556 4.2641 3.2305 3.8134 2.7231 4.0492 4.8868 4.9631 4.6474 3.8294 5.5039 2.2862 4.772 4.0441 3.5552 3.2628 4.0792 4.399 2.8638 6.822 6.4362 5.6488 5.0157 3.9314 7.255 2.1373 7.0982 1.3739 0.5866 0.9725 0.4236 0 0.7677 8.8142 3.7251 4.1771 4.9284 8.395 7.6106 6.8809 7.3956 7.1061 7.953 8.18 6.223 8.0608 8.8625 9.2177 9.648 9.1333 8.134 8.9184 5.0832 13.9633 13.273 15.4382 14.748 12.8807 12.8807 6.1682 15.8306 15.8306 13.273 13.9633 8.953 9.9367 10.7299 10.3563 8.9814 14.2356 15.9756 14.2356 15.9756 15.9756 13.5456 12.7356 13.9409 14.7704 5 6 6 5 6 6 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 21 22 23 24 25 26 28 29 40 43 43 44 46 48 49 74 74 75 76 77 78 27 2 30 1 31 3 32 4 45 44 46 49 48 50 50 75 76 77 79 78 79 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2160 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBC000000000000000000000000000001224000003C7881020000000048814000001E00180800000D1CE19807320E83E206008802A5D6580282080024200018A8814E88C81D773E86B51EB67962A5E6158EB9C7DBECFCCEE000030800184000C000061000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)penta-2,4-dien-1-one;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z,26E)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[[(4-methylpiperazin-1-yl)amino]methylene]-6,23,27-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z,26E)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[[(4-methyl-1-piperazinyl)amino]methylidene]-6,23,27-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] ester;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-1-penta-2,4-dienone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>E</I>,4<I>E</I>)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;[(7<I>S</I>,9<I>E</I>,11<I>S</I>,12<I>R</I>,13<I>S</I>,14<I>R</I>,15<I>R</I>,16<I>R</I>,17<I>S</I>,18<I>S</I>,19<I>E</I>,21<I>Z</I>,26<I>E</I>)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[[(4-methylpiperazin-1-yl)amino]methylidene]-6,23,27-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1<SUP>4,7</SUP>.0<SUP>5,28</SUP>]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z,26E)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[[(4-methylpiperazin-1-yl)amino]methylidene]-6,23,27-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-yl-penta-2,4-dien-1-one;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z,26E)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[[(4-methylpiperazin-1-yl)amino]methylidene]-2,15,17,29-tetrakis(oxidanyl)-6,23,27-tris(oxidanylidene)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z,26E)-2,15,17,29-tetrahydroxy-6,23,27-triketo-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[[(4-methylpiperazino)amino]methylene]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] ester;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidino-penta-2,4-dien-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C43H58N4O12.C17H19NO3/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49;19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55);2-3,6-9,12H,1,4-5,10-11,13H2/b12-11+,19-14+,22-13-,28-20+;6-2+,7-3+/t21-,23+,24+,25+,29-,34-,35+,39+,43-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FTIBGUBQSPJESN-GGGZHZIJSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1107.54161677 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C60H77N5O15 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1108.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=O)C2=CNN5CCN(CC5)C)O)C.C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1/C=C/C=C(\C(=O)NC\2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C(=O)/C2=C/NN5CCN(CC5)C)O)/C.C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 255 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1107.54161677 80 9 9 0 6 6 0 0 2 -1