20055548 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 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 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 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 23 23 23 24 25 25 25 26 26 26 8 50 22 24 24 5 8 9 15 6 10 27 7 14 28 11 13 29 12 16 11 30 31 12 32 33 34 35 36 37 17 19 38 18 39 40 41 42 43 23 44 45 18 21 46 47 20 48 49 22 51 52 22 53 54 55 56 57 25 26 58 59 60 61 62 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 8 9 15 1 1 5 4 10 6 27 2 1 6 5 7 14 28 1 1 7 6 13 11 29 2 1 8 1 12 4 16 2 1 13 7 19 17 38 2 1 22 2 20 21 54 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 11.7455 4.5961 3.7359 9.9892 9.9892 9.1232 8.2572 10.9354 9.1232 10.9354 8.2572 11.519 7.3472 9.1392 9.9892 10.6281 7.3391 8.2412 6.4203 5.4724 6.4037 5.4641 11.2985 3.732 2.8641 2 10.0792 9.8626 8.9933 9.5217 8.7247 10.6844 11.4728 8.0451 7.6466 11.9799 11.9799 7.3635 9.3573 9.7484 10.6092 9.9892 9.3692 10.2472 10.0801 7.8439 8.6422 6.8285 6.0304 12.3114 5.2679 4.8608 6.4061 4.9289 11.7585 11.7141 10.8384 2.4637 3.2608 2.3121 1.4643 1.6879 1.441 -2.5024 -0.9991 0.5499 -0.4501 -0.9501 -0.4501 0.8547 1.0499 -0.7548 0.5499 0.0499 -0.9569 -1.9916 1.5499 1.8062 -1.9985 -2.5193 -0.3928 -0.9208 -2.5482 -2.0057 2.5482 -1.9991 -2.4957 -1.9924 -1.2953 -1.3694 -0.0251 1.5249 1.5249 -1.3217 -1.064 1.1325 0.4423 -0.3648 0.4647 -0.1071 -2.572 -1.8761 1.5499 2.1699 1.5499 2.2955 1.5161 -2.9953 -2.9922 0.0738 0.0892 1.1879 -0.3355 -1.0222 -3.1682 -1.6926 2.1326 3.0083 2.9639 -2.9691 -2.9722 -1.4566 -1.6803 -2.5281 5 6 5 6 5 5 5 4 5 6 7 8 13 22 15 27 28 29 1 38 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 596 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783000000000000000000000000000000180000000306080000000000060C00000001A00000800000F54A08002020800000600880220D2080000000020000000080100000800040200210002500004800008200380C0F00F8000000000000000800004000020000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3S,8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propanoic acid [(3S,8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-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>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-17-ethyl-17-hydroxy-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-yl] propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3S,8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3S,8R,9S,10R,13S,14S,17S)-17-ethyl-13-methyl-17-oxidanyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propionic acid [(3S,8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H36O3/c1-4-21(24)26-16-7-9-17-15(14-16)6-8-19-18(17)10-12-22(3)20(19)11-13-23(22,25)5-2/h14,16-20,25H,4-13H2,1-3H3/t16-,17-,18+,19+,20-,22-,23-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ODOMHABFTBNARE-JSDYAUHVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.26644501 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H36O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(CC)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(CC)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.26644501 26 7 7 0 0 0 0 0 1 -1