5381226 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 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 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 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 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 30 30 31 32 33 33 34 34 34 35 35 36 36 36 37 37 37 39 40 40 41 41 42 42 42 43 43 44 44 46 47 47 47 48 48 48 49 49 50 50 51 51 52 54 54 55 55 55 56 58 58 58 59 59 59 19 31 18 77 22 82 24 34 32 35 35 39 31 38 45 116 53 117 46 57 15 47 48 50 51 58 56 104 52 57 109 18 19 23 60 20 61 21 62 22 26 63 24 27 64 25 65 66 67 68 29 69 28 30 70 71 72 73 74 75 76 78 79 80 32 81 33 83 36 84 41 85 86 87 88 38 42 89 90 91 38 39 40 44 43 46 54 92 93 94 95 45 53 45 55 49 50 96 97 51 98 99 52 56 100 101 102 103 53 57 59 106 107 108 105 110 111 112 113 114 115 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 17 18 23 19 60 2 1 18 2 17 20 61 1 1 19 1 17 21 62 1 1 20 18 22 26 63 1 1 21 19 24 27 64 1 1 22 3 25 20 65 2 1 24 4 29 21 69 2 1 25 22 28 30 70 1 1 35 5 6 38 42 1 1 29 24 81 32 84 5 2 1 30 25 83 33 85 41 2 1 41 33 92 54 57 59 1 1 49 46 52 56 105 15 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 6.4547 4.0939 4.7575 8.646 10.4338 10.9068 4.7905 8.5344 9.3037 7.5553 7.5553 4.1017 5.4663 6.1431 5.1279 5.7397 5.5197 4.5384 6.1772 3.7083 7.1584 3.7762 4.6054 7.9885 2.9461 2.7271 8.0747 2 8.8865 3.014 5.7613 9.7166 3.912 8.3223 10.5017 6.0388 9.3037 9.5129 10.1698 8.4377 3.9798 11.4721 8.4377 10.1698 9.3037 7.5438 4.8205 6.4504 6.6377 5.1589 6.7888 6.6377 7.5438 4.9775 11.0358 5.7736 4.9096 6.4814 5.9104 6.0764 4.7867 5.8314 3.4088 7.1194 4.1838 4.8565 4.0385 4.3543 7.7878 2.479 2.6076 2.1187 2.8465 8.323 8.6428 7.8264 3.4751 2.2008 1.4134 1.7992 8.9286 5.0778 2.4993 9.7674 4.4788 7.7357 8.1216 8.9089 5.4432 6.2108 6.6345 3.5722 11.3224 12.0737 11.6218 4.2824 4.4238 6.4528 7.0614 5.1565 4.5479 7.3269 7.1855 4.546 6.0857 11.3458 11.5727 10.7258 6.1052 7.0649 6.6913 5.898 6.1337 6.4888 5.6871 9.8407 8.0958 -3.094 -2.4682 0.1755 -3.2517 -1.8006 0.1049 -3.5746 -0.4936 3.272 3.3066 -0.7626 1.3211 1.9524 3.8344 1.0114 1.3527 -1.3798 -1.5725 -2.1333 -1.0148 -1.9406 -0.0171 -0.9748 -2.4982 0.5405 -1.2075 -1.5401 0.8643 -2.0582 1.5382 -3.8147 -2.6158 1.9782 -4.1978 -0.8029 -4.7754 0.272 -0.6998 0.772 0.772 2.9759 -1.0443 1.772 1.772 2.272 0.2373 2.716 2.1298 0.7512 3.657 3.0708 1.7928 2.3066 2.9081 2.272 0.2478 1.9104 4.7754 3.2682 -1.107 -2.1406 -2.6479 -1.5577 -1.3218 -0.4843 -0.4079 -0.7237 -1.5417 -3.0848 0.1328 -0.5991 -1.327 -1.8159 -2.1082 -1.2918 -0.972 -2.5073 1.4509 1.0651 0.2778 -1.4396 -0.3553 1.8839 -3.2337 1.7271 -3.9971 -4.7844 -4.3986 -4.9474 -5.3711 -4.6034 3.4431 -1.646 -1.194 -0.4427 3.0239 2.2395 1.5098 2.0245 4.277 3.7623 2.7629 3.5473 0.7972 -0.2879 1.735 2.582 2.8089 0.8519 4.5656 5.3588 4.9852 2.6898 3.4915 3.8466 3.582 3.6104 5 6 5 6 6 6 6 5 5 8 8 8 8 8 8 17 18 19 20 21 22 24 25 35 37 37 39 40 43 44 23 2 1 26 27 3 4 28 42 39 40 44 43 45 45 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1750 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBC000000000000000000000000000001200000003C4080000000000048810000001E00180800000D1CE19806020E83E206008802A5D6580282080024200018A8814C08C81C773E86B51EB67960A5E4158CB9C7DBECFCCEE000030800180000C000061000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(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 IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(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 [(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 [(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 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C43H58N4O12/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/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,28-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FZYOVNIOYYPUPY-ZTWDQPHTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 822.40512330 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C43H58N4O12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 822.9 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 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 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 217 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 822.40512330 59 9 9 0 4 4 0 0 1 -1