54611630 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 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 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 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 11 12 13 13 13 14 14 14 15 15 15 15 16 16 17 17 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 30 31 31 31 33 33 33 34 34 34 35 35 35 36 36 37 37 37 38 38 38 39 39 40 41 41 41 42 42 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 49 50 50 50 51 53 53 53 54 54 54 55 55 55 56 56 57 57 14 18 16 45 19 46 18 85 33 43 27 55 24 28 114 32 42 123 43 52 30 32 35 16 19 58 17 18 22 59 17 60 61 62 24 20 63 21 64 65 31 41 66 67 68 69 25 26 36 70 32 27 71 72 29 73 74 28 75 29 76 77 78 34 43 79 44 80 81 37 40 82 38 83 84 39 86 87 40 88 42 48 89 39 90 91 92 93 50 94 95 96 47 97 51 53 98 99 100 103 104 105 52 101 102 106 107 108 51 52 54 109 110 111 112 113 115 116 117 56 118 119 120 121 122 57 124 125 126 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 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 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 2 1 1 1 14 1 16 19 58 1 1 15 17 22 18 59 2 1 16 2 17 14 60 2 1 18 1 15 4 24 2 1 19 3 20 14 63 2 1 21 20 41 31 66 2 1 23 25 26 36 70 1 1 27 6 28 25 75 2 1 28 8 27 29 76 1 1 30 13 34 43 79 1 1 33 5 37 40 82 3 1 37 33 42 48 89 1 1 42 10 47 37 97 2 1 49 51 54 52 109 2 1 36 23 88 40 50 33 2 1 44 31 53 51 49 113 3 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 8.044 6.817 5.7747 8.044 7.5958 10.4411 10.6077 12.1732 11.19 7.4958 8.9619 4.1907 10.1938 7.178 8.9218 7.1663 8.044 8.9101 6.312 5.3461 5.0872 9.2711 9.5751 9.7761 9.5751 10.4411 10.4411 11.3072 11.3072 9.3278 5.7944 10.1938 7.5958 9.3278 11.0599 8.7091 6.7297 10.1938 11.0599 8.5355 4.1213 6.7297 8.4618 5.0872 7.4539 4.7757 5.8637 6.2297 4.639 9.4164 5.3461 4.8978 4.1213 3.673 11.3072 2.9659 2 6.7573 9.5313 6.5568 7.6449 8.4432 6.7407 4.7284 5.292 4.6488 8.6901 9.4876 9.852 9.5751 9.3631 8.9645 10.0426 10.8397 10.9781 11.8441 11.5192 11.9178 9.3278 6.2328 6.2328 8.1036 9.1158 8.7172 7.734 11.2719 11.6704 8.2342 6.1309 10.5924 9.7953 11.6704 11.2719 4.2818 3.5224 3.9608 7.2916 6.9759 7.8488 7.9319 6.3021 5.5537 4.8027 4.1563 4.7486 5.6928 5.9197 6.7666 4.2006 9.0179 9.8913 9.8149 5.9449 12.7101 3.9608 3.5224 4.2818 3.1652 3.9351 11.6172 11.8441 10.9972 7.3881 3.1264 1.5616 1.8395 -3.0699 -4.5227 -3.9133 -2.0699 -0.5332 4.7937 -3.6253 3.7937 -1.9456 2.6096 -1.8991 2.9151 -1.0332 -2.5699 -3.5857 -3.5857 -4.097 -2.5699 -3.0699 -2.8111 -1.8452 -4.5227 2.2937 -3.0699 3.2937 1.7937 3.7937 3.2937 2.2937 -0.5332 -1.138 -2.0332 0.4668 0.4668 -0.5332 1.7937 0.9668 0.9668 0.4668 0.8089 -1.5863 1.9668 -1.0332 -0.4309 -5.2937 -3.8697 2.4668 0.1008 1.2421 0.0696 0.535 2.208 -0.6898 0.9833 5.2937 1.6904 1.4316 -1.8313 -3.4721 -3.4721 -4.5714 -4.5714 -3.5178 -2.8651 -3.4287 -2.2836 -4.7392 -5.1036 -4.3062 1.6737 3.8763 3.186 1.3187 1.3187 4.1037 2.9837 1.711 2.4013 -1.3832 -1.5764 -0.6996 0.1112 1.0494 0.3592 -1.533 -1.1158 -0.4255 2.1922 1.1273 1.4418 1.4418 0.3592 1.0494 -0.9875 -1.4259 -2.1852 1.7048 -5.6885 -5.7716 -4.8988 2.9052 3.0038 -3.2503 -3.8427 -4.4891 0.4108 -0.4361 -0.2092 1.6805 -0.4053 -0.3289 0.5446 0.6955 3.4837 -0.0909 -0.8502 -1.2886 0.6277 0.4214 4.7567 5.6037 5.8306 3.2202 2.2892 1.87 0.8327 6 6 6 6 5 5 5 5 6 5 3 6 6 1 5 14 15 16 18 19 21 23 27 28 30 33 37 42 44 49 58 22 2 4 3 41 36 6 8 79 40 48 10 51 54 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1480 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07E3C000000000000000000000000000000000000003C4880000000000000000000001E00000800000D3CE180060208030006008802A1D21802000000200000080801C8000813141600A12407500007A6009F2003D8ECF4CE00000000000000004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,13R,14S,17R,21S,23S,24R,25S,27R)-17-allyl-1,14-dihydroxy-12-[(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl]-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,13R,14S,17R,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>R</I>,9<I>S</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>,21<I>S</I>,23<I>S</I>,24<I>R</I>,25<I>S</I>,27<I>R</I>)-1,14-dihydroxy-12-[(<I>E</I>)-1-[(1<I>R</I>,3<I>R</I>,4<I>R</I>)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.0<SUP>4,9</SUP>]octacos-18-ene-2,3,10,16-tetrone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,13R,14S,17R,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,13R,14S,17R,21S,23S,24R,25S,27R)-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14-bis(oxidanyl)-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,13R,14S,17R,21S,23S,24R,25S,27R)-17-allyl-1,14-dihydroxy-12-[(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl]-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-diquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19?,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39?,40+,44+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QJJXYPPXXYFBGM-ZMUDJKMLSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 803.48197664 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C44H69NO12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 804.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)OC([C@@H]([C@H](CC(=O)[C@@H](C=C(C1)C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 178 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 803.48197664 57 14 13 1 2 1 1 0 1 -1