539061 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 8 8 8 8 8 8 8 8 8 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 2 2 3 3 4 5 5 6 6 7 8 8 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 32 32 34 34 34 35 35 36 36 36 37 38 38 38 39 39 39 10 65 15 67 27 32 28 30 33 32 36 33 35 39 37 80 11 12 19 13 20 40 16 17 25 14 18 41 15 23 28 21 24 22 29 42 18 43 44 45 46 22 47 48 21 49 50 51 52 53 54 26 55 56 27 57 58 59 60 61 27 62 63 64 66 30 31 68 69 33 70 34 71 35 72 73 37 74 37 38 75 76 77 78 79 81 82 83 1 1 1 1 1 1 2 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 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 1 1 1 1 1 1 10 1 11 12 19 3 1 11 10 13 20 40 3 1 12 10 16 17 25 3 1 13 11 14 18 41 3 1 14 13 15 23 28 3 1 15 2 14 21 24 3 1 16 12 22 29 42 3 1 27 3 24 26 64 3 1 32 3 6 34 71 3 1 35 8 34 37 74 3 1 36 6 37 38 75 3 1 37 9 35 36 76 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 11.39 8.7382 6.001 7.4236 13.5826 4.269 12.3199 4.269 2.5369 11.3862 10.5221 11.3823 9.6541 8.7461 8.7421 12.3274 10.5144 9.6503 12.3336 10.5422 9.6462 12.9141 7.8171 7.8088 11.3785 6.8712 6.8671 8.4077 12.6344 13.5847 12.0448 5.135 12.6309 5.135 4.269 3.403 3.403 2.5369 3.403 11.0626 9.1184 12.9395 10.114 10.9111 9.0401 9.436 12.8721 12.0847 11.1509 10.7624 10.0489 9.2507 13.3733 13.3765 7.4253 8.2235 8.2116 7.4133 10.7585 11.3761 11.9985 6.26 6.6644 6.8683 11.9282 8.808 9.274 14.2012 13.7149 11.4248 5.135 5.3471 5.7456 4.8059 3.403 3.403 2.8469 2 2.2269 2 3.093 2.866 3.713 1.9789 3.5375 3.052 0.3775 -2.5922 3.052 -3.8496 0.052 1.052 0.9789 1.4822 -0.0211 0.9856 1.4959 2.5376 -0.3295 -0.5178 -0.0144 1.28 2.5237 3.0549 0.473 0.9354 3.0909 -1.0211 1.467 2.552 0.5549 -1.2812 -1.5922 -2.089 2.552 -2.8992 1.552 1.052 2.552 1.552 3.052 -0.448 1.786 0.6735 -0.428 -0.9912 -0.9942 0.0956 -0.5962 1.5871 1.8478 2.4058 3.1032 3.5262 3.5324 0.0565 0.886 0.4549 0.4672 3.5622 3.5684 -1.0187 -1.6411 -1.0235 1.5708 0.8825 3.172 2.2868 0.0815 3.8496 -1.6583 -0.986 -2.0876 3.172 0.9694 1.6597 0.742 3.172 0.932 3.5889 3.362 2.5151 1.362 0.0889 -0.758 -0.9849 3 3 3 3 3 3 3 3 3 3 3 3 10 11 12 13 14 15 16 27 32 35 36 37 1 20 25 18 28 2 29 3 3 8 38 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371F0783C000000000000000000000000000001820000003460C1000000000060C00000001A00000800000F54B08003020800000600880228D2880000000020000000080100004811141600210022500005A0000F2103C8ECFCCF8000000000000000C00006100030000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,14-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl)oxy-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]phenanthrene-10-carbaldehyde IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,14-dihydroxy-3-[(5-hydroxy-4-methoxy-6-methyl-2-oxanyl)oxy]-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]phenanthrene-10-carboxaldehyde IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,14-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-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]phenanthrene-10-carbaldehyde IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,14-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-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]phenanthrene-10-carbaldehyde IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-methoxy-6-methyl-5-oxidanyl-oxan-2-yl)oxy-13-methyl-5,14-bis(oxidanyl)-17-(5-oxidanylidene-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,14-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl)oxy-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]phenanthrene-10-carbaldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XQCGNURMLWFQJR-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 548.29853298 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H44O9 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 548.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 132 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 548.29853298 39 12 0 12 0 0 0 0 1 -1