70002615 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 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 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 2 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 22 23 23 23 24 24 25 25 26 26 27 27 29 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 39 39 39 40 40 40 41 41 41 12 64 15 65 22 26 70 28 42 98 42 9 12 13 19 10 14 43 11 18 44 15 16 45 17 22 15 46 47 17 48 49 50 21 23 24 51 52 20 53 54 55 56 57 21 58 59 25 26 60 61 62 27 63 28 66 67 68 28 69 30 31 71 72 32 73 74 33 75 76 34 77 78 35 79 80 36 81 82 37 83 84 38 85 86 39 87 88 40 89 90 41 91 92 42 93 94 95 96 97 1 1 1 1 2 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 1 1 1 1 1 2 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 8 9 12 13 19 1 1 9 8 14 10 43 2 1 10 9 11 18 44 1 1 11 10 16 15 45 2 1 12 1 8 17 22 1 1 15 2 13 11 50 2 1 16 11 21 23 24 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 89 90 91 92 93 94 95 96 97 98 7.912 4.675 8.9266 10.7522 1.88 0.5369 1.403 7.2731 7.2731 6.4071 5.5411 8.2193 6.4071 8.2193 5.5411 4.6311 8.8029 6.4232 7.2731 5.5251 4.623 9.0294 4.6388 3.7042 3.6876 9.9422 2.7563 2.748 7.4651 6.5991 8.3312 5.7331 9.1972 4.8671 10.0632 4.001 10.9292 3.135 11.7953 2.269 12.6613 1.403 7.3631 7.1465 6.2772 6.8056 6.0086 7.9683 8.7567 5.5411 9.2638 9.2638 6.6412 7.0323 7.8931 7.2731 6.6531 5.1278 5.9261 5.2588 4.6436 4.0188 3.7162 8.3276 4.675 3.69 9.5946 10.3875 2.223 11.3182 7.8637 7.0666 6.2006 6.9976 7.9326 8.7297 6.1316 5.3346 9.5957 8.7987 4.4685 5.2656 9.6647 10.4617 4.3996 3.6025 11.3278 10.5307 2.7365 3.5335 11.3967 12.1938 2.6675 1.8705 12.9713 13.1982 12.3513 0 4.9745 4.2182 5.604 4.7874 0.6658 9.1317 7.6317 3.7182 2.7182 2.2182 2.7182 4.0229 4.2182 2.4134 3.7182 2.2113 3.2182 1.1767 4.7182 0.6489 1.1697 4.6093 3.2113 2.7754 0.62 4.201 2.2475 1.1625 9.1317 8.6317 8.6317 9.1317 9.1317 8.6317 8.6317 9.1317 9.1317 8.6317 8.6317 9.1317 9.1317 8.6317 1.8729 1.7988 3.1432 4.6931 4.6931 1.8465 2.1042 4.3382 2.8034 3.6329 0.5963 1.2922 4.7182 5.3382 4.7182 0.1729 0.176 3.2065 3.8313 3.2161 3.3953 5.4345 4.8382 0 3.6876 3.7695 2.5636 4.5342 9.6066 9.6066 8.1567 8.1567 8.1567 8.1567 9.6066 9.6066 9.6066 9.6066 8.1567 8.1567 8.1567 8.1567 9.6066 9.6066 9.6066 9.6066 8.1567 8.1567 8.1567 8.1567 9.6066 9.6066 8.5948 9.4417 9.6686 8.8217 5 6 5 6 6 5 5 8 9 10 11 12 15 16 19 43 44 45 1 2 23 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 879 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3800000000000000000000000000000180000000306080000000000060C00000001A00000800000F54A080020208000002008802A0D20802000000200000080801400048001012000100004000058000080183C8CCF0CF8000000000000000C00006000030000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;tetradecanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;tetradecanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8<I>S</I>,9<I>S</I>,10<I>R</I>,11<I>S</I>,13<I>S</I>,14<I>S</I>,17<I>R</I>)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6<I>H</I>-cyclopenta[a]phenanthren-3-one;tetradecanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;tetradecanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;tetradecanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,9S,10R,11S,13S,14S,17R)-17-glycoloyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;myristic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H28O5.C14H28O2/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3;2-13H2,1H3,(H,15,16)/t14-,15-,16-,18+,19-,20-,21-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NLBMRJCMPLOSKY-WDCKKOMHSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 588.40260412 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H56O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 588.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCC(=O)O.CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCC(=O)O.C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 132 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 588.40260412 42 7 7 0 0 0 0 0 2 -1