11541511 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 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 1 1 1 1 2 2 3 3 4 4 5 5 6 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 29 29 30 30 31 31 32 34 34 35 35 35 36 36 36 37 37 38 38 38 39 40 40 40 41 41 41 10 70 21 32 28 34 30 33 34 38 32 33 37 41 39 86 11 12 19 13 20 42 16 17 24 14 18 43 15 23 26 22 25 44 21 29 45 18 46 47 48 49 21 50 51 22 52 53 54 55 56 27 57 58 59 60 61 28 62 63 64 65 66 28 67 68 69 30 31 71 72 33 73 36 35 74 37 75 76 77 78 79 39 80 39 40 81 82 83 84 85 87 88 89 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 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 10 1 11 12 19 1 1 11 10 13 20 42 1 1 12 10 16 17 24 1 1 13 11 14 18 43 1 1 14 13 23 15 26 2 1 15 14 25 22 44 2 1 16 12 29 21 45 2 1 21 2 19 16 54 2 1 28 3 27 25 69 2 1 34 3 35 5 74 2 1 37 8 35 39 80 1 1 38 5 40 39 81 2 1 39 9 38 37 82 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 11.39 13.9141 6.001 13.5826 4.269 13.9207 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 12.9141 9.6462 7.8171 11.3785 7.8088 8.75 6.8712 6.8671 12.6344 13.5847 12.0448 14.4174 12.6309 5.135 5.135 15.4174 4.269 3.403 3.403 2.5369 3.403 11.2631 10.3886 8.7486 12.9395 10.114 10.9111 9.0401 9.436 12.8721 12.0847 11.1509 10.7624 13.1979 10.0489 9.2507 7.4253 8.2235 10.7585 11.3761 11.9985 8.2116 7.4133 8.1299 8.7523 9.3699 6.26 6.6644 6.8683 11.9282 14.2012 13.7149 11.4248 5.135 5.3471 5.7456 15.415 16.0374 15.4198 4.8059 3.403 3.403 2.8469 2 2.2269 2 3.093 2.866 3.713 2.3583 0.8485 3.4314 -2.2128 3.4314 2.5806 -3.4702 0.4314 1.4314 1.3583 1.8616 0.3583 1.3649 1.8753 2.9169 0.0499 -0.1384 0.365 1.6594 2.903 0.8524 3.4342 1.3148 -0.6417 3.4702 0.8753 1.8464 2.9314 -0.9018 -1.2128 -1.7096 1.7126 -2.5198 2.9314 1.9314 1.7088 1.4314 2.9314 1.9314 3.4314 -0.0686 2.2781 0.9371 3.7669 -0.0487 -0.6118 -0.6149 0.475 -0.2168 1.9665 2.2272 2.7852 3.4826 1.4036 3.9056 3.9118 0.8343 0.8466 -0.6393 -1.2617 -0.6441 3.9416 3.9477 0.8729 0.2553 0.8777 1.9501 1.2619 3.5514 2.6662 -1.279 -0.6067 -1.7083 3.5514 1.3488 2.039 1.0888 1.7064 2.3288 1.1214 3.5514 1.3114 3.9683 3.7414 2.8944 1.7414 0.4683 -0.3786 -0.6056 6 6 6 5 6 6 6 6 6 5 6 6 5 10 11 12 13 14 15 16 21 28 34 37 38 39 1 42 24 43 26 44 29 2 3 3 8 40 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1080 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 2 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 00000371F07C3C000000000000000000000000000001820000003460C1000000000060C00000001A00000800000F54B08003020800000600880220D2080000000020000000080000004811140200210022500005C0000F2103C0E0FC0F8000000000000000C00006000030000184000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-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-16-yl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-2-oxanyl]oxy]-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-16-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3<I>S</I>,5<I>R</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,13<I>R</I>,14<I>S</I>,16<I>S</I>,17<I>R</I>)-14-hydroxy-3-[(2<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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-16-yl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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-16-yl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6S)-4-methoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-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-16-yl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-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-16-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JLPDBLFIVFSOCC-XYXFTTADSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 576.32983310 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H48O9 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 576.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 121 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 576.32983310 41 13 13 0 0 0 0 0 1 -1