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2 1 35 3 34 32 89 2 1 38 3 40 6 93 2 1 41 7 40 45 96 1 1 43 6 45 46 100 1 1 45 8 41 43 102 1 1 48 8 50 9 109 2 1 51 11 50 53 115 1 1 52 9 53 54 116 1 1 53 10 51 52 117 1 1 55 10 56 12 121 2 1 56 13 55 57 122 1 1 57 14 59 56 123 2 1 59 15 57 60 127 1 1 60 12 59 61 128 1 1 39 37 42 44 101 47 2 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 11.2303 7.7624 9.4651 8.0514 6.9021 7.7331 7.7331 6.001 6.8671 6.001 4.269 4.269 6.001 4.269 2.5369 10.3623 9.4944 10.3662 9.5021 8.6303 9.4901 9.6999 8.6342 11.0968 10.6882 11.2781 8.6264 10.3901 8.5402 11.2902 8.626 10.4027 9.0292 8.5276 9.4651 9.3361 6.8983 8.5991 6.0303 8.5991 7.7331 6.0265 6.8671 5.1662 6.8671 6.001 4.2983 6.001 8.5991 5.135 5.135 6.8671 6.001 7.7331 5.135 5.135 4.269 3.403 3.403 3.403 2.5369 3.403 11.0974 10.2366 8.0946 9.9206 8.0232 8.4244 11.4642 11.6321 11.277 10.5571 11.8902 11.4804 8.9344 8.0883 8.3185 8.3379 7.9281 11.8295 11.766 8.938 8.0902 8.3139 10.6185 11.0123 7.918 8.3118 10.0027 9.9262 9.5265 8.7461 8.5991 8.8112 9.2097 8.27 6.6465 6.0241 5.4065 6.8671 5.1686 6.8671 6.311 5.4641 5.691 4.6062 3.7602 3.9904 5.4641 8.2891 9.136 8.9091 4.923 4.5244 5.135 7.404 6.538 7.4231 8.27 8.0431 5.135 5.135 3.732 3.713 2.866 3.093 3.403 3.403 2.8469 2 2.2269 6.001 2 3.093 2.866 3.713 5.5221 6.5087 0.3185 8.0198 5.0054 0.3185 -2.6815 -1.6815 -3.1815 -5.6815 -4.6815 -5.6815 -7.6815 -8.6815 -7.6815 6.0188 6.5154 5.0188 4.5154 6.0121 3.4739 7.488 5.0121 6.6887 7.5949 4.5154 7.0121 2.9496 2.9496 3.4739 3.9772 1.8646 8.2297 1.8646 1.3185 9.1815 6.0054 -0.1815 6.5021 -1.1815 -1.6815 7.502 -0.1815 5.9987 -1.1815 0.3185 6.4954 -2.6815 -3.1815 -3.1815 -4.1815 -4.1815 -4.6815 -4.6815 -6.1815 -7.1815 -7.6815 -4.1815 -7.1815 -6.1815 -5.6815 -9.1815 5.4522 4.0876 5.7 8.0674 5.1174 4.4287 6.1892 7.0015 7.7889 8.2009 4.4164 5.1015 7.5502 7.32 6.4739 3.5356 2.8506 3.168 5.8342 4.5129 4.2893 3.4415 1.2834 1.9778 1.9778 1.2834 1.0096 8.9911 9.7715 9.3718 0.4385 -1.7641 -1.0738 -1.9915 7.5044 8.122 7.4997 0.4385 5.3787 -1.8015 0.8555 0.6285 -0.2184 7.0335 6.8033 5.9573 -2.3715 -3.7184 -3.4915 -2.6445 -2.5988 -3.2891 -4.8015 -3.8715 -4.9915 -5.2184 -4.9915 -4.1445 -5.5615 -7.8015 -7.9915 -3.6445 -3.8715 -4.7184 -7.8015 -5.5615 -5.1445 -5.3715 -6.2184 -8.3015 -7.3715 -8.6445 -9.4915 -9.7184 5 5 5 6 5 5 5 5 5 6 5 6 6 5 6 5 5 6 5 6 5 16 17 18 19 20 21 22 35 38 41 43 45 48 51 52 53 55 56 57 59 60 1 27 63 64 2 31 33 3 3 7 46 8 8 11 54 10 10 13 14 15 61 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1670 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3C00000000000000000000000000000180000000346891020000000060800000001A00000800000F54B080030208000006008802A0D2080000000020000000080100004811141200210022500005C0000F2183CAECFCCF8000000000000000C00006100030000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-methyl-2-butenoic acid [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3-[[(2R,4S,5R,6R)-5-[[(2S,4S,5R,6R)-5-[[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyl-2-oxanyl]oxy]-4-methoxy-6-methyl-2-oxanyl]oxy]-4-methoxy-6-methyl-2-oxanyl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3<I>S</I>,8<I>R</I>,9<I>S</I>,10<I>R</I>,12<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-17-acetyl-3-[(2<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-5-[(2<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-5-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (<I>E</I>)-2-methylbut-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3S,8R,9S,10R,12R,13S,14S,17S)-17-ethanoyl-3-[(2R,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,3R,4S,5R,6R)-4-methoxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-10,13-dimethyl-14-oxidanyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-methylbut-2-enoic acid [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C47H74O15/c1-12-23(2)43(51)60-35-20-32-31(47(52)18-16-30(24(3)48)46(35,47)8)14-13-28-19-29(15-17-45(28,32)7)59-36-21-33(53-9)40(26(5)56-36)61-37-22-34(54-10)41(27(6)57-37)62-44-39(50)42(55-11)38(49)25(4)58-44/h12-13,25-27,29-42,44,49-50,52H,14-22H2,1-11H3/b23-12+/t25-,26-,27-,29+,30-,31-,32+,33+,34+,35-,36+,37+,38-,39-,40-,41-,42+,44+,45+,46+,47+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CBMQKMMZBOSHHP-VXXSQTRDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 878.50277165 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C47H74O15 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 879.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC=C(C)C(=O)OC1CC2C(CC=C3C2(CCC(C3)OC4CC(C(C(O4)C)OC5CC(C(C(O5)C)OC6C(C(C(C(O6)C)O)OC)O)OC)OC)C)C7(C1(C(CC7)C(=O)C)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C=C(\C)/C(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3[C@@]2(CC[C@@H](C3)O[C@H]4C[C@@H]([C@@H]([C@H](O4)C)O[C@H]5C[C@@H]([C@@H]([C@H](O5)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)OC)O)OC)OC)C)[C@@]7([C@]1([C@H](CC7)C(=O)C)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 187 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 878.50277165 62 21 21 0 1 1 0 0 1 -1