9576413 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 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 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 7 8 8 8 9 9 10 11 11 11 11 12 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 30 31 32 33 33 34 34 35 36 37 37 37 38 38 38 39 39 40 40 41 42 43 44 45 45 46 46 47 47 48 48 17 35 18 36 13 73 14 74 41 85 42 86 15 27 37 16 28 38 10 31 32 13 17 19 21 14 18 20 22 15 23 16 24 25 49 26 50 31 51 32 52 27 53 54 28 55 56 29 35 30 36 33 57 58 34 59 60 29 61 62 30 63 64 65 66 67 68 39 40 33 34 69 70 71 72 41 42 45 75 76 46 77 78 43 79 44 80 43 44 81 82 47 83 48 84 87 88 89 90 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 11 13 17 19 21 1 1 12 14 18 20 22 1 1 13 3 11 15 23 1 1 14 4 12 16 24 1 1 15 7 13 25 49 1 1 16 8 14 26 50 1 1 17 1 31 11 51 2 1 18 2 32 12 52 2 1 9 -1 10 31 17 33 1 1 10 -1 9 32 18 34 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 8.729 8.2662 11.6537 5.3415 8.4976 8.4976 12.6583 4.337 8.4976 8.4976 10.1873 6.8079 11.0109 5.9843 11.8346 5.1606 9.3636 7.6316 10.7368 6.2584 10.1873 6.8079 11.0109 5.9843 11.8346 5.1606 12.0894 4.9058 11.0109 5.9843 9.3636 7.6316 10.1873 6.8079 9.3636 7.6316 13.3394 3.6558 11.0109 5.9843 9.3636 7.6316 10.1873 6.8079 14.3141 2.6812 14.9952 2 12.126 4.8692 8.5472 8.448 10.8736 10.1772 6.1216 6.8181 11.223 11.6215 5.7722 5.3737 12.4452 12.0467 4.55 4.9486 12.6816 11.9965 4.3136 4.9987 9.7888 10.5858 7.2064 6.4094 11.7615 5.2338 12.8191 13.581 4.1762 3.4142 11.5479 5.4473 10.1873 6.8079 14.496 2.4992 8.4976 8.4976 14.8133 15.5995 2.1819 1.3957 2.955 -2.955 1.185 -1.185 5.3043 -5.3043 1.9511 -1.9511 0.5 -0.5 2.4266 -2.4266 1.9511 -1.9511 2.4266 -2.4266 1.9511 -1.9511 3.1241 -3.1241 3.3777 -3.3777 1 -1 3.3777 -3.3777 3.1241 -3.1241 3.8532 -3.8532 1 -1 0.5245 -0.5245 3.8532 -3.8532 1.2189 -1.2189 4.8043 -4.8043 4.8043 -4.8043 5.2798 -5.2798 1.4428 -1.4428 0.7107 -0.7107 1.6281 -1.6281 1.7146 -1.7146 3.7288 3.3909 -3.7288 -3.3909 0.4174 1.1077 -0.4174 -1.1077 3.27 3.9603 -3.27 -3.9603 3.3079 3.737 -3.3079 -3.737 0.0495 0.0495 -0.0495 -0.0495 0.5745 -0.5744 0.8819 0.648 -0.8819 -0.648 5.1143 -5.1143 5.8998 -5.8998 2.0355 -2.0355 5.9243 -5.9243 0.118 0.8495 -0.118 -0.8495 5 5 5 5 6 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 11 12 13 14 15 16 17 18 21 21 22 22 29 30 35 36 39 40 41 42 19 20 3 4 49 50 51 52 29 35 30 36 39 40 41 42 43 44 43 44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1350 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB8000000000000000000000000000001224000003C78C1830000162C48F14000001E00080800000E7CE19806300683000600A003206200048208002020000888003E88880F262286B11B867823A5C0119BB807F0F0FF0FA000010000184000D00006900034A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,4aS,7E,7aR,12bS)-7-[(E)-[(4R,4aS,7aR,12bS)-3-allyl-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazono]-3-allyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,4aS,7E,7aR,12bS)-7-[(E)-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>R</I>,4<I>a</I><I>S</I>,7<I>E</I>,7<I>a</I><I>R</I>,12<I>b</I><I>S</I>)-7-[(<I>E</I>)-[(4<I>R</I>,4<I>a</I><I>S</I>,7<I>a</I><I>R</I>,12<I>b</I><I>S</I>)-4<I>a</I>,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7<I>a</I>,13-hexahydro-1<I>H</I>-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-prop-2-enyl-2,4,5,6,7<I>a</I>,13-hexahydro-1<I>H</I>-4,12-methanobenzofuro[3,2-e]isoquinoline-4<I>a</I>,9-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,4aS,7E,7aR,12bS)-7-[(E)-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,4aS,7E,7aR,12bS)-7-[(E)-[(4R,4aS,7aR,12bS)-4a,9-bis(oxidanyl)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,4aS,7E,7aR,12bS)-7-[(E)-[(4R,4aS,7aR,12bS)-3-allyl-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazono]-3-allyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C38H42N4O6/c1-3-15-41-17-13-35-29-21-5-7-25(43)31(29)47-33(35)23(9-11-37(35,45)27(41)19-21)39-40-24-10-12-38(46)28-20-22-6-8-26(44)32-30(22)36(38,34(24)48-32)14-18-42(28)16-4-2/h3-8,27-28,33-34,43-46H,1-2,9-20H2/b39-23+,40-24+/t27-,28-,33+,34+,35+,36+,37-,38-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AJPSBXJNFJCCBI-YOHUGVJRSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 650.31043507 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C38H42N4O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 650.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCN1CCC23C4C(=NN=C5CCC6(C7CC8=C9C6(C5OC9=C(C=C8)O)CCN7CC=C)O)CCC2(C1CC1=C3C(=C(C=C1)O)O4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCN1[C@H]2[C@]3([C@]4(C5=C(C2)C=CC(=C5O[C@H]4/C(=N/N=C\6/[C@@H]7OC8=C(C=CC9=C8[C@]72[C@]([C@@H](C9)N(CC2)CC=C)(CC6)O)O)/CC3)O)CC1)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 131 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 650.31043507 48 8 8 0 2 2 0 0 1 -1