65598 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 8 8 8 8 8 8 8 8 8 8 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 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 2 2 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 29 30 30 30 31 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 39 39 40 40 41 41 43 44 44 45 45 45 46 46 47 47 47 48 49 49 49 50 50 51 52 52 52 53 53 54 54 54 55 56 56 56 57 57 58 58 58 59 59 60 61 61 61 62 63 63 63 64 65 20 94 31 43 38 44 40 42 44 47 42 43 46 51 48 50 50 54 51 53 60 55 57 57 61 59 64 62 65 60 64 65 21 22 29 23 30 66 26 27 34 24 28 67 25 33 36 32 35 68 31 39 69 28 70 71 72 73 31 74 75 32 76 77 78 79 80 37 81 82 83 84 85 38 86 87 88 89 90 38 91 92 93 40 41 95 96 42 97 98 45 99 46 100 101 48 102 48 49 103 104 105 106 107 52 108 109 53 110 111 55 112 55 56 113 114 115 116 117 58 118 59 119 120 62 121 122 62 63 123 124 125 126 127 128 129 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 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 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 20 1 21 22 29 3 1 21 20 23 30 66 3 1 22 20 26 27 34 3 1 23 21 24 28 67 3 1 24 23 25 33 36 3 1 25 24 32 35 68 3 1 26 22 31 39 69 3 1 31 2 26 29 78 3 1 38 3 35 37 93 3 1 44 3 5 45 99 3 1 46 8 45 48 102 3 1 47 5 48 49 103 3 1 48 9 46 47 104 3 1 50 9 10 52 108 3 1 53 12 52 55 112 3 1 54 10 55 56 113 3 1 55 13 53 54 114 3 1 57 13 14 58 118 3 1 59 15 58 62 121 3 1 61 14 62 63 123 3 1 62 16 59 61 124 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 15.8895 15.844 14.1244 13.0271 12.3923 11.3068 17.3407 12.3923 10.6603 8.9282 14.1244 8.9282 7.1962 5.4641 5.4641 3.732 9.7942 4.5981 2 15.0216 15.0254 14.1536 14.1613 14.1493 15.0493 14.3591 13.2895 13.2934 15.756 15.9374 15.3474 15.9494 13.1994 13.2857 15.0619 13.2852 13.1868 14.1244 13.6884 13.8942 12.6941 12.2854 16.844 13.2583 13.2583 12.3923 11.5263 11.5263 10.6603 9.7942 13.2583 9.7942 8.9282 8.0622 8.0622 7.1962 6.3301 6.3301 5.4641 9.7942 4.5981 4.5981 3.732 4.5981 2.866 15.5587 14.6971 15.5887 14.5798 12.6794 13.0752 13.0836 12.6824 16.2913 16.1234 16.1397 16.5494 15.0079 16.559 16.1652 12.5873 12.9971 12.9777 12.7475 13.5936 15.6715 15.2777 12.9731 12.7495 13.5973 12.971 12.5772 14.6619 16.4252 14.1452 14.4843 12.3852 17.1561 13.2583 13.8689 13.4704 12.9292 11.5263 10.9893 10.3503 10.1233 10.9703 9.7942 13.2583 10.0063 10.4048 9.4651 8.0622 7.5252 7.5062 6.6592 6.8862 6.3301 6.9407 6.5422 6.001 10.3312 4.5981 4.0611 3.422 3.1951 4.042 4.0611 2.866 -2.7596 -5.7003 2.444 -6.944 2.444 -6.4791 -6.5721 5.444 4.444 4.444 5.444 1.444 2.444 2.444 5.444 4.444 -0.056 6.944 4.444 -3.2562 -2.2562 -3.7529 -1.7529 -0.7113 -0.1871 -4.7255 -3.2496 -2.2496 -3.9262 -1.7529 -4.8324 -0.7113 -0.1871 -4.2496 0.8979 -1.2147 0.8979 1.444 -5.4672 -6.4458 -5.3606 -6.2733 -5.7042 2.944 3.944 4.444 2.944 3.944 2.444 3.944 5.944 2.944 2.444 3.944 2.944 4.444 2.944 3.944 4.444 0.944 2.944 3.944 2.444 5.944 3.944 -2.5724 -1.4408 0.1188 -5.3049 -3.1396 -3.8314 -1.6661 -2.3549 -4.239 -3.4267 -2.339 -1.6539 -5.3512 -0.8245 -0.1301 -0.088 -0.7731 -3.7114 -4.5575 -4.7877 0.7847 1.4791 -0.6789 -1.5268 -1.7504 1.4791 0.7847 1.7529 -3.0716 -7.0128 -6.2555 -4.823 -5.1684 2.324 3.8363 4.5266 4.754 2.324 3.634 2.9809 2.134 1.907 4.564 6.564 2.3614 3.0516 2.134 4.564 3.254 4.9809 4.754 3.907 2.324 3.8363 4.5266 4.754 1.254 2.324 3.634 2.9809 2.134 1.907 5.634 3.324 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 20 21 22 23 24 25 26 31 38 44 46 47 48 50 53 54 55 57 59 61 62 1 30 34 28 36 32 39 2 3 3 8 49 9 9 12 56 13 13 15 63 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1780 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3E000000000000000000000000000001820000003468D1020000000060C00000001A00000800000F54B08003020800000600880220D2880000000020000000080000004811040200210022500005C0000E2103C0E0FC0F8000000000000000C00006000030000184000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-[5-(4,5-diformyloxy-6-methyl-tetrahydropyran-2-yl)oxy-4-formyloxy-6-methyl-tetrahydropyran-2-yl]oxy-6-[[16-formyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-tetrahydropyran-4-yl] formate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 formic acid [3-[[5-[(4,5-diformyloxy-6-methyl-2-oxanyl)oxy]-4-formyloxy-6-methyl-2-oxanyl]oxy]-6-[[16-formyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-4-oxanyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-[5-(4,5-diformyloxy-6-methyloxan-2-yl)oxy-4-formyloxy-6-methyloxan-2-yl]oxy-6-[[16-formyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2<I>H</I>-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] formate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-[5-(4,5-diformyloxy-6-methyloxan-2-yl)oxy-4-formyloxy-6-methyloxan-2-yl]oxy-6-[[16-formyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] formate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-[5-(4,5-dimethanoyloxy-6-methyl-oxan-2-yl)oxy-4-methanoyloxy-6-methyl-oxan-2-yl]oxy-6-[[16-methanoyloxy-10,13-dimethyl-14-oxidanyl-17-(5-oxidanylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-oxan-4-yl] methanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 formic acid [3-[5-(4,5-diformyloxy-6-methyl-tetrahydropyran-2-yl)oxy-4-formyloxy-6-methyl-tetrahydropyran-2-yl]oxy-6-[[16-formyloxy-14-hydroxy-17-(5-keto-2H-furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-tetrahydropyran-4-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C46H64O19/c1-24-41(59-23-51)32(55-19-47)14-38(60-24)64-43-26(3)62-39(16-34(43)57-21-49)65-42-25(2)61-37(15-33(42)56-20-48)63-29-8-10-44(4)28(13-29)6-7-31-30(44)9-11-45(5)40(27-12-36(52)54-18-27)35(58-22-50)17-46(31,45)53/h12,19-26,28-35,37-43,53H,6-11,13-18H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DOMHWKQEPDYUQX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 920.40417981 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C46H64O19 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 921.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(C(CC(O1)OC2C(OC(CC2OC=O)OC3C(OC(CC3OC=O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CC(C7C8=CC(=O)OC8)OC=O)O)C)C)C)C)OC=O)OC=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(C(CC(O1)OC2C(OC(CC2OC=O)OC3C(OC(CC3OC=O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CC(C7C8=CC(=O)OC8)OC=O)O)C)C)C)C)OC=O)OC=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 233 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 920.40417981 65 21 0 21 0 0 0 0 1 -1