45105765 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 8 8 8 8 8 8 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 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 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 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 28 29 29 30 30 31 31 33 34 34 35 35 36 36 37 37 38 38 40 40 40 41 41 41 10 68 15 69 28 73 30 32 32 33 8 27 33 74 39 40 41 11 12 19 13 20 42 16 17 24 14 18 43 15 23 27 21 25 22 29 44 18 45 46 47 48 22 49 50 21 51 52 53 54 55 56 26 57 58 59 60 61 28 62 63 28 64 65 66 67 30 31 70 71 32 72 34 35 36 37 75 38 76 39 77 39 78 79 80 81 82 83 84 1 1 1 1 1 1 1 1 2 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 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 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 10 1 11 12 19 3 1 11 10 13 20 42 1 1 12 10 16 17 24 3 1 13 11 14 18 43 1 1 14 13 15 23 27 3 1 15 2 14 21 25 3 1 16 12 22 29 44 3 1 28 3 25 26 67 1 1 7 -1 8 27 14 66 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 8.4494 5.7916 3.0564 9.7091 11.4697 2.8303 4.7043 4.5383 2.937 8.4494 7.5834 8.4494 6.7174 5.8074 5.7994 9.3957 7.5834 6.7174 9.3957 7.5995 6.7014 9.9793 4.8806 8.4494 4.8639 3.9327 5.6413 3.9243 9.7063 9.1199 10.6579 10.6596 3.6012 3.4352 2.4982 4.2062 2.3321 4.0401 3.1031 2 3.708 8.3228 7.4535 10.0082 7.982 7.1849 6.5053 6.1068 9.1446 9.933 7.8175 8.2086 6.3041 7.1024 10.4401 10.4401 5.2888 4.4906 9.0694 8.4494 7.8294 4.4666 5.2649 3.7281 3.321 6.1194 3.3892 8.9864 5.2523 8.6599 8.6585 11.1589 2.5206 5.0163 2.0202 4.7871 1.7511 4.5181 2.2165 1.419 1.7835 4.1029 4.186 3.3132 -2.9455 -4.4939 -3.9978 1.9278 2.2035 -0.4184 -1.117 -0.1308 4.1629 -1.9455 -2.4455 -0.9455 -1.9455 -2.4523 -3.4939 -0.6407 -0.4455 -0.9455 -2.2502 -3.487 -4.0147 -1.4455 -1.8882 0.0545 -4.0437 -2.4162 -1.4662 -3.5012 0.3098 1.1198 0.6171 1.6171 0.2184 1.2045 1.5538 1.8414 2.5399 2.8275 3.1768 4.5121 4.7998 -2.8648 -1.5205 -0.5446 0.0295 0.0295 -0.3629 -1.0531 -2.8171 -2.5594 -4.0674 -3.3715 -4.4907 -4.4876 -1.8602 -1.0308 -1.4216 -1.4062 0.0545 0.6745 0.0545 -4.5196 -4.5165 -1.8309 -2.5176 -1.0714 -3.188 -3.2555 -4.7998 1.5355 0.7057 0.2518 -3.6857 0.264 1.1589 1.6249 2.7564 3.2224 5.0931 4.7287 3.9312 4.3217 5.1946 5.2778 3 5 3 6 3 3 3 6 8 8 8 8 8 8 10 11 12 13 14 15 16 28 34 34 35 36 37 38 1 42 24 43 27 2 29 3 35 36 37 38 39 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1120 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000000000000000000000000000001820000003060C1800000000060C10000001E00180800000F5CE1980632C883620600A80235F358009200002502001A88012864C8083432C0B59186710865880048E98798E9FC9F8800000000000000D00006100030000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(dimethylamino)-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyleneamino]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(dimethylamino)-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(dimethylamino)-<I>N</I>-[(<I>E</I>)-[(3<I>R</I>,8<I>R</I>,9<I>S</I>)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2<I>H</I>-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-10-yl]methylideneamino]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(dimethylamino)-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(dimethylamino)-N-[(E)-[(3R,8R,9S)-13-methyl-3,5,14-tris(oxidanyl)-17-(5-oxidanylidene-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(dimethylamino)-N-[(E)-[(3R,8R,9S)-3,5,14-trihydroxy-17-(5-keto-2H-furan-3-yl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyleneamino]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H43N3O6/c1-29-12-9-25-26(32(29,40)15-11-24(29)21-16-27(37)41-18-21)10-14-31(39)17-23(36)8-13-30(25,31)19-33-34-28(38)20-4-6-22(7-5-20)35(2)3/h4-7,16,19,23-26,36,39-40H,8-15,17-18H2,1-3H3,(H,34,38)/b33-19+/t23-,24?,25+,26-,29?,30?,31?,32?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ASPDGMQLJZMGJM-WZUIVOHASA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 565.31518610 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H43N3O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 565.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)C=NNC(=O)C6=CC=C(C=C6)N(C)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC12CC[C@H]3[C@H](C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CC[C@H](C5)O)/C=N/NC(=O)C6=CC=C(C=C6)N(C)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 132 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 565.31518610 41 8 3 5 1 1 0 0 1 -1