2723614 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 24 24 24 25 25 25 26 26 26 27 27 27 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 23 28 28 4 7 8 15 5 10 39 6 13 40 9 11 41 12 14 42 11 43 44 16 17 19 12 45 46 47 48 49 50 18 51 52 22 24 53 54 55 56 18 20 21 57 58 59 60 61 62 23 63 64 23 65 66 25 67 68 69 70 71 72 26 73 74 27 75 76 30 31 77 29 32 78 79 80 81 82 83 84 85 33 86 87 34 88 89 35 90 91 36 92 93 37 94 95 38 96 97 98 99 100 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 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 3 4 7 8 15 1 1 4 3 10 5 39 2 1 5 4 6 13 40 1 1 6 5 9 11 41 1 1 7 3 14 12 42 2 1 9 6 17 16 19 2 1 14 7 22 24 53 1 1 23 1 21 20 69 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 9.7922 8.932 15.1853 15.1853 14.3193 13.4533 16.1315 14.3193 12.5433 16.1315 13.4533 16.7152 14.3354 16.4422 15.1853 12.5352 11.6164 13.4373 12.551 11.5998 10.6686 17.4207 10.6602 15.7744 17.7314 18.7099 19.0205 8.9282 8.0602 19.9991 18.3527 7.1961 6.3282 5.4641 4.5961 3.732 2.8641 2 15.2753 15.0587 14.1894 16.9713 14.7178 13.9208 15.8805 16.6689 13.2412 12.8427 17.176 17.176 14.5534 14.9445 15.8355 15.8053 15.1853 14.5653 12.0246 11.2265 13.4397 13.171 12.5558 11.931 11.2025 12.0008 10.464 10.0569 17.4413 18.0345 10.659 16.2358 15.3603 15.3129 17.7108 17.1176 18.7304 19.3237 18.4139 7.6598 8.4569 20.1269 20.6057 19.8712 18.8142 17.9386 17.8912 7.5965 6.7994 5.9278 6.7249 5.8644 5.0674 4.1958 4.9928 4.1324 3.3353 2.4637 3.2608 2.3121 1.4643 1.6879 -3.6598 -2.1564 -0.6074 -1.6074 -2.1074 -1.6074 -0.3027 -0.1074 -2.1143 -1.9122 -0.6074 -1.1074 -3.1489 0.6478 0.3926 -3.1559 -1.5502 -3.6767 -1.1143 -3.7056 -2.0781 0.854 -3.1631 1.3921 1.8046 2.0108 2.9613 -3.1564 -3.6531 3.1675 3.7056 -3.1498 -3.6464 -3.1431 -3.6397 -3.1364 -3.6331 -3.1297 -2.4527 -2.5267 -1.1824 -0.1708 0.3675 0.3675 -2.4791 -2.2214 -0.0248 -0.7151 -1.5222 -0.6927 -3.7293 -3.0334 0.52 0.3926 1.0126 0.3926 -1.0835 -1.0682 -4.2967 -1.1191 -0.4943 -1.1095 -4.1816 -4.1785 -1.4929 -2.1795 0.2344 0.7667 -3.7831 1.8062 1.8536 0.9781 2.4242 1.8919 1.3911 1.9234 2.8334 -4.1265 -4.1296 2.5608 3.2954 3.7742 4.1197 4.1671 3.2915 -2.6763 -2.6733 -4.1198 -4.1229 -2.6697 -2.6666 -4.1131 -4.1162 -2.663 -2.6599 -4.1065 -4.1095 -2.594 -2.8177 -3.6655 5 6 5 6 6 5 6 5 3 4 5 6 7 9 14 23 15 39 40 41 42 19 24 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 797 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3000000000000000000000000000000180000000306080000000000060800000001A00000000000F14A08002020800000400880220D2080000000020000000080100000800001200010002000004C00008000388C8F08F8000000000000000C000040000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 nonanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-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>S</I>,9<I>S</I>,10<I>R</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-10,13-dimethyl-17-[(2<I>R</I>)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-yl] nonanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pelargonic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C36H62O2/c1-7-8-9-10-11-12-16-34(37)38-29-21-23-35(5)28(25-29)17-18-30-32-20-19-31(27(4)15-13-14-26(2)3)36(32,6)24-22-33(30)35/h17,26-27,29-33H,7-16,18-25H2,1-6H3/t27-,29+,30+,31-,32+,33+,35+,36-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WCLNGBQPTVENHV-MKQVXYPISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 12.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 526.47498122 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C36H62O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 526.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 526.47498122 38 8 8 0 0 0 0 0 1 -1