9963222 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 8 8 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 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 25 26 26 26 27 27 28 28 28 29 30 30 31 31 32 34 34 34 35 35 35 36 36 36 37 37 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1 1 1 1 16 17 20 21 26 1 1 17 16 22 18 75 2 1 18 17 19 25 76 1 1 19 18 27 23 77 2 1 20 1 24 16 78 2 1 35 15 36 38 101 1 1 63 57 128 65 64 129 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 7.2422 0.6084 0.5923 13.9649 15.6483 17.4938 10.8808 11.2892 15.5913 13.1731 11.441 14.9051 17.5032 17.5032 14.0308 5.9854 5.9854 5.1193 4.2533 6.9316 5.1193 6.9316 4.2533 7.5152 5.1354 5.9854 3.3433 4.2374 3.3353 2.4165 2.3998 1.4686 1.4602 0.62 14.4646 15.4646 16.0881 13.8412 15.8656 14.9646 14.0637 14.8708 16.7352 12.9546 13.447 15.7269 16.6654 12.0727 14.5941 12.4662 11.8558 14.1602 13.8786 16.4724 18.3931 10.5861 13.1731 13.1731 12.3071 14.0391 12.3071 14.0391 13.1731 14.9051 14.0391 15.7712 14.9051 16.6372 16.6372 15.7712 12.3071 10.575 15.7712 18.3692 6.0753 5.8587 4.9894 6.4941 5.5179 4.7208 6.6805 7.469 4.0412 3.6427 7.976 7.976 5.3534 5.7445 6.6054 5.9854 5.3654 3.84 4.6383 7.8489 2.4284 2.4022 0.5899 1.2399 0.6271 0 14.7945 16.0232 15.3267 16.6467 16.4747 13.4125 17.2906 12.9513 13.713 12.1957 14.7188 13.8912 13.6016 13.2609 13.8251 14.4963 16.1211 16.9833 16.8236 18.6642 18.9506 18.1219 9.9936 10.4033 11.1785 11.7701 14.576 12.6361 14.0391 15.7712 14.3682 15.7712 11.9971 11.7701 12.6171 10.885 10.0381 10.265 16.0812 16.3081 15.4612 17.5032 18.6792 18.9062 18.0592 10.9328 8.7169 6.6253 2.2443 1.0774 1.9661 3.9254 5.7258 7.5482 12.137 13.137 13.137 14.637 16.637 6.7967 9.6776 8.6776 8.1776 8.6776 9.9823 10.1776 8.3729 9.6776 9.1776 7.1361 10.6776 8.1708 6.6083 7.1292 8.7348 6.5794 8.2069 7.1219 9.7168 5.8957 5.8957 5.1139 5.1139 4.139 3.7051 4.139 2.6677 3.5656 5.5335 3.3763 2.0743 2.5263 5.1044 7.623 3.3803 4.1479 8.5239 1.248 0.5109 2.4035 2.9698 15.137 13.137 13.637 13.637 14.637 14.637 16.137 16.137 16.637 16.637 15.137 16.137 15.137 14.637 11.637 13.637 13.637 15.137 7.8324 7.7583 9.1026 10.4217 10.6525 10.6525 7.806 8.0636 10.2602 9.5699 8.7629 9.5923 6.5557 7.2516 10.6776 11.2976 10.6776 6.1324 6.1354 11.0607 9.3547 5.9594 6.0053 9.7096 10.3368 9.724 6.4207 6.1648 6.5002 4.8449 5.5987 6.843 3.841 6.1535 2.8163 2.8224 8.7929 9.0825 8.2549 1.3015 0.6303 1.1945 0 0.1597 1.0218 1.8459 2.6747 2.9611 3.1526 2.3774 2.7871 14.947 14.947 16.447 17.257 17.257 14.827 14.017 12.174 11.327 11.1001 14.174 13.947 13.1001 13.1001 13.947 14.174 17.257 14.6001 15.447 15.674 5 6 5 6 5 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 17 18 19 20 27 27 29 30 31 32 35 38 38 39 39 40 41 42 43 44 45 46 48 50 57 57 58 58 59 60 64 64 66 67 68 69 26 75 76 77 1 29 30 31 32 33 33 15 41 44 40 43 42 45 46 47 48 50 47 51 51 61 62 59 60 61 62 66 67 68 70 69 70 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1520 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07E3C000000000000000000000000000001800000003060C1830608000060C15400001E00100800000F3CE19806320682C006008802A15210028208002020000888804E88C80D372286B11E84702325D6158BB98790F0FF0FA000010800184000C00006100030800080000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)vinyl]phenol;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8<I>R</I>,9<I>S</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-methoxy-5-[(<I>Z</I>)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol;<I>N</I>-[(7<I>S</I>)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5<I>H</I>-benzo[a]heptalen-7-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol;N-[(7S)-1,2,3,10-tetramethoxy-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(7S)-9-keto-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)vinyl]phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H25NO6.C19H26O3.C18H20O5/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16;1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12;1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h7,9-11,16H,6,8H2,1-5H3,(H,23,24);9-10,12-13,15,18,20-21H,3-8H2,1-2H3;5-11,19H,1-4H3/b;;6-5-/t16-;12-,13+,15-,18-,19-;/m00./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KZFSYBGQPCMQDW-WJASBFSRSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1017.48745594 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C59H71NO14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1018.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC.CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)OC)O.COC1=C(C=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)O.COC1=C(C=C(C=C1)/C=C\C2=CC(=C(C(=C2)OC)OC)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 190 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1017.48745594 74 6 6 0 1 1 0 0 3 -1