8225 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 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 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 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 22 22 24 24 24 25 25 25 26 27 27 27 28 28 28 9 21 21 23 26 26 6 9 10 15 7 11 29 8 14 30 12 16 31 13 32 12 33 34 13 35 36 37 38 39 40 17 41 42 43 44 45 18 19 18 46 47 20 22 48 23 49 24 23 50 25 51 52 53 54 55 27 28 56 57 58 59 60 1 1 2 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 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 6 9 10 15 1 1 6 5 11 7 29 2 1 7 6 8 14 30 1 1 8 7 16 12 31 2 1 9 1 13 5 32 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 11.2461 12.8924 4.5961 3.7359 9.9892 9.9892 9.1232 8.2572 10.9354 9.1232 10.9354 8.2572 11.519 9.1392 9.9892 7.3472 8.2412 7.3391 6.4203 6.4037 12.2246 5.4724 5.4641 12.5353 13.5138 3.732 2.8641 2 10.0792 9.8626 8.9933 10.498 9.5217 8.7247 10.6844 11.4728 8.0451 7.6466 11.9799 11.9799 9.3573 9.7484 10.6092 9.9892 9.3692 7.8439 8.6422 6.4323 6.4061 4.9391 12.5147 11.9214 13.6416 14.1204 13.3859 2.4637 3.2608 2.3121 1.4643 1.6879 1.4952 0.9572 -2.8124 -1.309 0.24 -0.76 -1.26 -0.76 0.5447 0.74 -1.0648 0.24 -0.26 -2.3015 1.24 -1.2669 -2.8293 -2.3085 -0.7028 -2.8582 1.7014 -1.2307 -2.3157 2.652 2.8582 -2.309 -2.8057 -2.3023 -1.6052 -1.6793 -0.335 0.9841 1.2149 1.2149 -1.6317 -1.374 0.8226 0.1323 -0.6747 0.1547 -2.8819 -2.186 1.24 1.86 1.24 -3.3052 -3.3022 -0.0829 -3.4782 -0.9145 3.2716 2.7393 2.2515 2.986 3.4649 -3.2791 -3.2822 -1.7666 -1.9903 -2.8381 5 6 5 6 5 8 8 8 8 8 8 5 6 7 8 9 16 16 18 19 20 22 15 29 30 31 1 18 19 20 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 601 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371F07838000000000000000000000000000001800000003060C0000000000060C10000001A00000000000F14A09802320E80000400880220D208000208002020000888010608880C262284311A823A20A4C01108A80780C0F00FA000010000100000C00006000020000080000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8R,9S,13S,14S,17S)-13-methyl-3-propanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propanoic acid [(8R,9S,13S,14S,17S)-13-methyl-3-(1-oxopropoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8<I>R</I>,9<I>S</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-13-methyl-3-propanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8R,9S,13S,14S,17S)-13-methyl-3-propanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8R,9S,13S,14S,17S)-13-methyl-3-propanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propionic acid [(8R,9S,13S,14S,17S)-13-methyl-3-propionyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10-13H2,1-3H3/t18-,19-,20+,21+,24+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JQIYNMYZKRGDFK-RUFWAXPRSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.23005950 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H32O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)CC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)CC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.23005950 28 5 5 0 0 0 0 0 1 -1