16923 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 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 1 1 1 1 1 1 1 1 1 1 1 1 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 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 23 24 24 24 25 25 26 26 26 27 27 28 28 29 29 31 32 32 32 33 33 33 13 55 15 56 23 28 31 30 31 34 68 34 10 13 14 21 11 16 35 12 19 36 15 17 37 18 23 15 38 39 40 18 41 42 22 24 25 43 44 20 45 46 22 26 47 48 49 50 27 28 51 52 53 29 54 57 58 59 30 60 61 62 30 63 32 33 64 65 34 66 67 1 1 1 1 2 1 1 2 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 9 10 13 14 21 1 1 10 9 16 11 35 2 1 11 10 12 19 36 1 1 12 11 17 15 37 2 1 13 1 9 18 23 1 1 15 2 14 12 40 2 1 17 12 22 24 25 1 1 20 19 22 26 47 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 8.0319 4.795 9.0465 10.8722 2 11.8879 15.2308 14.2151 7.3931 7.3931 6.5271 5.661 8.3393 6.5271 5.661 8.3393 4.751 8.9229 6.5431 5.6451 7.3931 4.743 9.1493 4.7587 3.8242 5.6489 3.8076 10.0622 2.8763 2.868 11.7851 12.5951 13.5079 14.318 7.483 7.2664 6.3972 6.9256 6.1285 5.661 8.0883 8.8767 9.3838 9.3838 6.7612 7.1523 5.1087 8.0131 7.3931 6.7731 5.3787 4.7635 4.1388 3.8361 8.4476 4.795 5.0289 5.6513 6.2689 3.81 9.7146 10.5074 2.343 12.9427 12.1498 13.1603 13.9532 15.733 2.0809 1.3246 2.7104 1.8938 -2.2277 0.4908 1.8416 3.2446 0.8246 -0.1754 -0.6754 -0.1754 1.1294 1.3246 0.8246 -0.4801 -0.6822 0.3246 -1.7169 -2.2446 1.8246 -1.7238 1.7157 0.3177 -0.1181 -3.2446 -2.2736 1.3074 -0.6461 -1.7311 1.4855 2.0719 1.6636 2.2499 -1.0206 -1.0947 0.2496 1.7996 1.7996 1.4446 -1.047 -0.7893 -0.0901 0.7393 -2.2973 -1.6014 -2.5557 1.8246 2.4446 1.8246 0.313 0.9377 0.3225 0.5017 2.541 1.9446 -3.247 -3.8646 -3.2422 -2.8936 0.794 0.876 -0.3299 2.5853 2.5033 1.1502 1.2321 2.2052 5 6 5 6 6 5 5 6 9 10 11 12 13 15 17 20 21 35 36 37 1 2 24 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 981 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783C00000000000000000000000000000180000000306080000000000060C00000001A00000800000F54A080020208000006008802A0D20802000000200000080801400048001012000104024000058000080183CBCCF0CF8000000000000000C00006000030000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethoxy]-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[(6<I>S</I>,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-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6<I>H</I>-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-oxidanylidene-4-[2-oxidanylidene-2-[(6S,8S,9S,10R,11S,13S,14S,17R)-6,10,13-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethoxy]butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-3-keto-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethoxy]-4-keto-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IMBXEJJVJRTNOW-XYMSELFBSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 474.22536804 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H34O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 474.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)CCC(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)CCC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 138 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 474.22536804 34 8 8 0 0 0 0 0 1 -1