441871 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 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 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 6 7 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 26 26 26 27 27 27 28 28 28 29 29 30 30 30 31 31 32 33 33 34 35 36 36 37 37 39 39 40 40 40 41 41 42 42 42 43 44 44 13 66 15 67 25 35 32 37 34 38 37 42 35 38 39 83 41 86 43 87 44 88 14 15 21 18 19 26 16 22 17 20 45 24 27 28 23 29 46 20 47 48 49 50 23 51 52 25 53 54 55 56 25 31 57 58 59 60 30 61 62 63 64 65 33 34 32 68 69 32 70 71 36 72 73 40 38 74 39 75 41 76 77 78 79 43 80 43 44 81 82 84 85 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 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 2 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 13 1 15 14 21 2 1 14 13 18 19 26 1 1 15 2 16 13 22 2 1 16 15 17 20 45 1 1 17 16 27 24 28 2 1 18 14 29 23 46 2 1 25 3 24 22 57 2 1 32 4 30 31 71 1 1 37 4 39 6 75 2 1 39 9 37 41 76 1 1 41 10 43 39 80 2 1 42 6 43 44 81 1 1 43 11 41 42 82 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 8.7497 8.7522 9.562 6.8671 6.0674 5.135 10.4164 4.419 6.8671 5.135 3.403 2.5369 7.7643 6.8963 7.7681 6.904 6.892 7.1018 6.0322 6.0361 8.4987 8.6801 8.0901 7.792 8.6921 6.0284 5.9421 6.0279 6.4311 5.9295 7.8046 6.8671 5.4534 6.7381 10.4241 4.7827 6.001 5.0897 6.001 11.294 5.135 4.269 4.269 3.403 7.6385 7.3225 5.8179 5.4221 5.4251 5.8263 8.8661 9.034 9.2921 8.8824 8.679 7.959 9.226 6.3363 5.4902 5.7204 5.7398 5.33 6.34 5.4922 5.7158 9.1464 9.3357 5.3199 5.7137 8.3439 7.4046 5.263 7.3442 4.1765 6.001 6.001 10.9881 11.8333 11.5998 4.5981 4.269 4.269 6.8671 3.8015 3.0044 4.5981 3.403 2 2.1172 1.4645 -0.7512 -3.4132 6.1914 -3.4132 0.7555 6.7232 -5.4132 -6.4132 -5.4132 -3.9132 2.287 2.7837 1.287 0.7837 -0.2579 3.7563 2.2804 1.2804 2.957 0.7837 3.8632 -0.7822 -0.2579 3.2803 -0.7822 0.2455 4.498 -1.8671 -1.8671 -2.4132 4.288 5.4497 -0.2445 5.0298 -3.9132 5.9815 -4.9132 -0.7378 -5.4132 -3.9132 -4.9132 -3.4132 0.3559 4.3357 2.8621 2.1703 1.3857 0.6969 2.4575 3.2698 0.6847 1.3698 4.0572 4.4692 0.0573 3.8185 3.5883 2.7422 -0.1961 -0.8812 0.7812 0.5575 -0.2903 2.5937 1.2547 -1.7539 -2.4483 -2.1729 -2.7222 3.698 5.5799 4.8996 -3.2932 -5.5332 -1.2771 -1.0437 -0.1985 -5.7232 -3.2932 -5.5332 -6.0332 -2.9382 -2.9382 -6.7232 -6.0332 -3.6032 8 8 5 5 5 6 5 5 5 8 8 5 8 8 5 6 5 5 6 5 5 13 14 15 16 17 18 25 29 29 32 33 36 37 39 41 42 43 34 38 1 26 2 45 28 29 3 33 34 4 36 38 4 9 10 44 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1280 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3C00000000000000000000000000000180000000346081020000000060C00000001A00000800000F54B08003020800000600880220D208000008002020000808000000481914020021002250000580000FA183C0E0FC0F8000000000000000C00006100030800180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3S,6R,8S,9R,10R,13R,14R,17R)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(3S,6R,8S,9R,10R,13R,14R,17R)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxo-3-pyranyl)-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3<I>S</I>,6<I>R</I>,8<I>S</I>,9<I>R</I>,10<I>R</I>,13<I>R</I>,14<I>R</I>,17<I>R</I>)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1<I>H</I>-cyclopenta[a]phenanthren-6-yl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3S,6R,8S,9R,10R,13R,14R,17R)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3S,6R,8S,9R,10R,13R,14R,17R)-3-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-10,13-dimethyl-8,14-bis(oxidanyl)-17-(6-oxidanylidenepyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(3S,6R,8S,9R,10R,13R,14R,17R)-8,14-dihydroxy-17-(6-ketopyran-3-yl)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H44O12/c1-16(34)42-21-13-31(39)23(8-10-30(3)19(7-11-32(30,31)40)17-4-5-24(35)41-15-17)29(2)9-6-18(12-20(21)29)43-28-27(38)26(37)25(36)22(14-33)44-28/h4-5,12,15,18-19,21-23,25-28,33,36-40H,6-11,13-14H2,1-3H3/t18-,19+,21+,22+,23+,25+,26-,27+,28+,29-,30+,31-,32+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LSMIOFMZNVEEBR-ICLSSMQGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 620.28327683 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H44O12 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 620.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OC1CC2(C(CCC3(C2(CCC3C4=COC(=O)C=C4)O)C)C5(C1=CC(CC5)OC6C(C(C(C(O6)CO)O)O)O)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)O[C@@H]1C[C@@]2([C@H](CC[C@]3([C@@]2(CC[C@@H]3C4=COC(=O)C=C4)O)C)[C@@]5(C1=C[C@H](CC5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 192 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 620.28327683 44 13 13 0 0 0 0 0 1 -1