471002 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 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 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 5 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 21 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 30 30 30 31 31 31 32 32 32 33 34 34 34 35 35 35 36 36 36 11 64 18 74 23 28 33 37 81 37 9 11 12 21 10 16 22 14 19 38 14 39 15 18 15 17 25 26 40 41 23 23 42 43 20 24 44 20 45 29 30 46 47 48 49 50 51 52 53 54 28 31 32 27 55 56 57 58 59 28 60 61 33 62 63 65 66 67 68 69 70 71 72 73 34 35 75 76 36 37 77 78 79 80 1 1 1 1 2 2 2 1 1 2 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 8 9 11 12 21 1 1 9 8 10 16 22 1 1 10 9 19 14 38 2 1 11 1 14 8 39 2 1 13 15 25 17 26 2 1 17 13 20 24 44 1 1 18 2 20 12 45 2 1 19 10 29 30 46 1 1 35 34 36 37 77 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 8.65 7.4149 4.795 2 9.2713 12.5175 12.8747 7.3931 7.3931 8.3393 8.3393 6.5271 4.751 8.9229 5.661 6.5271 4.743 6.5431 8.65 5.6451 7.3931 7.3931 5.661 3.8076 3.8242 4.7587 2.8763 2.868 9.6285 7.9821 3.3109 4.3109 9.9391 10.9176 11.2283 10.5605 12.2068 9.179 7.9018 9.3838 9.3838 6.9256 6.1285 4.7463 6.5491 8.0433 5.2478 6.046 6.7731 7.3931 8.0131 8.0131 7.3931 6.7731 4.2324 3.4343 5.3787 4.7635 4.1388 2.6718 2.2647 9.649 10.2423 9.2566 8.4436 7.5681 7.5207 2.7728 3.003 3.849 3.7752 4.623 4.8466 7.422 10.9382 11.5315 11.4209 11.0219 10.1464 10.099 13.1241 -2.6989 -3.4751 0.0564 -3.4959 2.7127 4.2819 2.587 -1.4436 -0.4436 -0.1389 -1.7483 -1.9436 -1.9504 -0.9436 -1.4436 0.0564 -2.992 -2.9851 0.8116 -3.5129 -2.4436 0.5564 -0.4436 -3.5418 -1.3864 -0.9505 -1.9143 -2.9993 1.0179 1.556 -4.4097 -4.4059 1.9684 2.1746 3.1251 3.8694 3.3314 -0.007 -2.1877 -1.3583 -0.5289 0.5313 0.5313 -3.842 -3.6051 0.6838 -3.9888 -3.9858 -2.4436 -3.0636 -2.4436 0.5564 1.1764 0.5564 -0.9197 -0.9043 -0.9553 -0.3305 -0.9457 -1.329 -2.0157 0.3982 0.9305 -2.8267 1.97 2.0174 1.1419 -4.1018 -4.9478 -4.7176 -4.7179 -4.9416 -4.0938 -4.095 1.555 2.0873 3.7144 4.2835 4.3309 3.4554 4.4097 6 5 6 6 5 6 5 6 5 8 9 10 11 13 17 18 19 35 21 22 38 1 26 44 2 30 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1070 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000000000000180000000304080000000000040C00000001A00000800000F14A08002020800000200880280D0080000000020000000080100004800141200000000500004C000081103CBCCF0CF8000000000000000000004000020000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,6R)-6-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxo-heptanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,6R)-6-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>,6<I>R</I>)-6-[(5<I>R</I>,7<I>S</I>,10<I>S</I>,13<I>R</I>,14<I>R</I>,15<I>S</I>,17<I>R</I>)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,6R)-6-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,6R)-2-methyl-4-oxidanylidene-6-[(5R,7S,10S,13R,14R,15S,17R)-4,4,10,13,14-pentamethyl-7,15-bis(oxidanyl)-3,11-bis(oxidanylidene)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,6R)-6-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-3,11-diketo-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-keto-2-methyl-enanthic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,19+,21+,23+,28+,29-,30+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DYOKDAQBNHPJFD-JNTBEZBXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 516.30870374 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H44O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 516.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 129 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 516.30870374 37 9 9 0 0 0 0 0 1 -1