23680530 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 11 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 8 -1 1 2 2 3 3 4 5 5 6 7 8 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 24 25 25 25 26 26 27 27 27 28 28 29 29 30 30 32 33 33 33 34 34 34 8 14 56 16 57 24 29 32 31 32 35 35 11 14 15 22 12 17 36 13 20 37 16 18 38 19 24 16 39 40 41 19 42 43 23 25 26 44 45 21 46 47 23 27 48 49 50 51 28 29 52 53 54 30 55 58 59 60 31 61 62 63 31 64 33 34 65 66 35 67 68 7 1 1 1 1 2 1 1 2 2 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 10 11 14 15 22 1 1 11 10 17 12 36 2 1 12 11 13 20 37 1 1 13 12 18 16 38 2 1 14 2 10 19 24 1 1 16 3 15 13 41 2 1 18 13 23 25 26 1 1 21 20 23 27 48 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 16.0408 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 2.428 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 5 6 5 6 6 5 5 6 10 11 12 13 14 16 18 21 22 36 37 38 2 3 25 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 988 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 2 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 00000371F0783C20000000000000000000000000000180000000306080000000000060C00000001A00000800000F54A080020208000006008802A0D20802000000200000080801400048001012000104024000058000080183CBCCF0CF8000000000000000C00006000030000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;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-butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;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-oxobutanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;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-oxobutanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;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-oxobutanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;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]butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;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-butyrate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H34O8.Na/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);/q;+1/p-1/t14-,16-,17-,19-,23+,24-,25-,26-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FQISKWAFAHGMGT-SGJOWKDISA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 496.20731229 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H33NaO8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 496.5 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.[Na+] 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.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 141 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 496.20731229 35 8 8 0 0 0 0 0 2 6