67933487 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 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 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 3 3 4 4 5 5 6 6 7 7 8 9 9 9 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 25 25 25 26 26 27 27 27 28 28 28 29 29 29 30 31 31 31 32 32 32 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 40 40 41 41 42 42 42 43 23 39 24 39 42 40 97 41 98 43 99 44 100 44 11 12 14 25 11 13 21 27 24 45 17 20 28 15 16 46 16 47 48 23 34 35 49 50 18 30 19 29 51 22 31 36 22 52 53 26 54 55 56 57 26 58 30 59 60 61 62 63 64 65 66 67 68 69 32 70 71 72 33 73 74 33 37 38 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 40 92 41 93 43 94 43 44 95 96 1 1 2 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 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 1 1 1 1 9 11 14 12 25 2 1 10 11 21 13 27 2 1 11 9 10 24 45 1 1 12 9 17 20 28 1 1 13 10 15 16 46 3 1 18 17 29 19 51 2 1 19 18 22 31 36 1 1 23 1 26 15 58 2 1 39 1 3 40 92 3 1 40 4 39 41 93 1 1 41 5 43 40 94 2 1 42 3 43 44 95 1 1 43 6 41 42 96 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 99 100 6.8671 5.172 5.135 6.8671 5.135 3.403 2.5369 3.403 7.7681 6.892 6.904 7.7643 7.792 8.6801 7.8046 8.6921 6.8963 6.8762 7.7722 8.6723 5.9421 8.6763 6.8671 6.0361 8.7522 5.9295 6.0279 8.7497 5.9223 6.0322 7.7764 5.9014 6.8347 8.8046 8.3113 8.6324 5.3881 4.9015 6.001 6.001 5.135 4.269 4.269 3.403 7.6385 8.3314 9.2921 8.8824 8.9079 9.3017 6.1502 8.8791 9.2836 5.7398 5.33 9.2868 8.8876 7.4046 8.8623 9.3624 8.6422 5.3199 5.7137 6.34 5.4922 5.7158 8.6444 9.3607 8.855 5.3095 5.7246 5.4941 8.3869 7.9877 7.2302 6.4319 8.8094 9.4246 8.7998 7.7767 8.6254 8.8458 8.9486 9.1657 8.3162 5.9202 5.0699 4.856 4.892 4.2816 4.9111 6.001 6.001 4.5981 4.269 3.732 7.404 5.672 3.403 2 -3.1941 0.9961 -3.1941 -5.1941 -6.1941 -5.1941 -3.6941 -2.1941 1.5061 -0.0388 1.0028 2.5061 -0.5631 1.0028 -1.648 -0.0388 3.0027 4.0442 4.5754 3.0164 -0.5631 4.058 -2.1941 1.4994 1.6835 -1.648 0.4645 2.3362 4.5611 2.4994 5.6604 5.6459 6.1992 -1.6403 -2.5102 5.0854 6.5041 5.6305 -3.6941 -4.6941 -5.1941 -3.6941 -4.6941 -3.1941 0.5749 -0.8689 0.9037 1.5888 -0.62 0.0743 3.6023 2.4319 3.1202 0.023 -0.6621 3.9496 4.6409 -2.5031 1.0734 1.7936 2.2937 -1.5349 -2.2292 1.0003 0.7766 -0.0712 1.7252 2.2309 2.9472 4.6554 3.9735 2.8073 5.5519 6.2433 6.6767 6.6706 -2.2603 -1.6355 -1.0203 -2.8243 -3.0447 -2.196 4.5521 5.4016 5.6187 6.8224 7.0362 6.1859 6.2504 5.6209 5.0106 -3.0741 -5.3141 -5.5041 -3.0741 -4.3841 -4.8841 -6.5041 -5.8141 -3.3841 5 5 6 6 3 6 5 5 3 6 5 5 6 9 10 11 12 13 18 19 23 39 40 41 42 43 25 27 45 28 16 51 36 1 1 4 5 44 6 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1240 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3C000000000000000000000000000000000000003460C1820000000000C00000001A00000800000F14B080030208000006008802A0D2080200000020000000080140004811101600010422400005A0000F0103CAECFCCF8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R)-6-[[(3S,6aR,6bS,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R)-6-[[(3S,6aR,6bS,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>)-6-[[(3<I>S</I>,6<I>a</I><I>R</I>,6<I>b</I><I>S</I>,8<I>a</I><I>R</I>,12<I>a</I><I>S</I>,14<I>a</I><I>R</I>,14<I>b</I><I>S</I>)-4,4,6<I>a</I>,6<I>b</I>,8<I>a</I>,11,11,14<I>b</I>-octamethyl-14-oxo-2,3,4<I>a</I>,5,6,7,8,9,10,12,12<I>a</I>,14<I>a</I>-dodecahydro-1<I>H</I>-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R)-6-[[(3S,6aR,6bS,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R)-6-[[(3S,6aR,6bS,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxidanylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R)-6-[[(3S,6aR,6bS,8aR,12aS,14aR,14bS)-14-keto-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C36H56O8/c1-31(2)13-14-33(5)15-16-35(7)19(20(33)18-31)17-21(37)28-34(6)11-10-23(32(3,4)22(34)9-12-36(28,35)8)43-30-26(40)24(38)25(39)27(44-30)29(41)42/h17,20,22-28,30,38-40H,9-16,18H2,1-8H3,(H,41,42)/t20-,22?,23+,24+,25+,26-,27+,28-,30?,33-,34+,35-,36-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QVYFYXXZDZYTIA-DROLCTLYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 616.39751874 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C36H56O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 616.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)OC6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)C)[C@H]1CC(CC2)(C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 134 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 616.39751874 44 13 11 2 0 0 0 0 1 -1