68009870 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 8 8 8 8 8 8 8 8 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 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 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 17 18 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 31 31 32 33 33 33 34 34 35 35 35 36 36 36 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 44 44 44 45 45 45 47 47 48 48 49 49 50 50 50 51 52 53 53 54 54 55 55 56 56 56 57 31 47 32 47 50 46 105 46 48 53 49 111 51 112 53 56 52 114 52 115 54 119 55 120 57 121 58 122 58 19 20 22 33 19 21 29 35 32 59 25 28 36 23 24 60 24 61 62 31 41 42 63 64 26 37 27 38 65 30 39 44 30 66 67 34 68 69 70 71 34 72 37 73 74 75 76 77 78 79 80 81 82 83 84 40 85 86 43 87 88 43 45 46 89 90 91 92 93 94 95 96 97 98 99 100 101 102 48 103 49 104 51 106 51 52 107 108 109 54 110 55 113 57 116 57 58 117 118 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 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 1 1 1 1 1 1 1 1 17 19 22 20 33 2 1 18 19 29 21 35 2 1 19 17 18 32 59 1 1 20 17 25 28 36 1 1 21 18 24 23 60 2 1 26 25 27 38 65 1 1 27 26 30 39 44 1 1 31 1 34 23 72 2 1 40 38 43 45 46 1 1 47 1 3 48 103 3 1 48 6 47 49 104 1 1 49 7 51 48 106 2 1 50 3 51 52 107 1 1 51 8 49 50 108 1 1 53 6 54 9 110 2 1 54 12 53 55 113 1 1 55 13 57 54 116 2 1 56 9 57 58 117 1 1 57 14 55 56 118 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 6.8671 5.172 5.135 5.8747 4.3882 6.8671 5.135 3.403 6.001 2.5369 3.403 8.5991 8.5991 6.8671 5.135 4.269 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 6.0322 5.9223 7.7764 5.9014 8.8046 8.3113 6.8347 8.6324 4.9015 5.3881 6.001 6.001 5.135 4.269 4.269 3.403 6.8671 7.7331 7.7331 6.001 6.8671 5.135 7.6385 8.5314 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 5.4941 5.3095 5.7246 8.3869 7.9877 8.8094 9.4246 8.7998 7.7767 8.6254 8.8458 7.2302 6.4319 8.9486 9.1657 8.3162 4.892 4.2816 4.9111 6.001 6.538 5.5565 5.672 4.269 3.732 3.403 7.404 4.5981 3.403 8.27 2 2.866 7.7331 5.4641 6.3301 8.5991 9.136 7.404 5.672 -2.397 1.7932 -2.397 8.1749 7.2858 -4.397 -5.397 -4.397 -5.897 -2.897 -1.397 -5.397 -7.397 -8.397 -8.397 -6.897 2.3032 0.7583 1.7999 3.3032 0.234 1.7999 -0.8509 0.7583 3.7999 4.8413 5.3725 3.8136 0.234 4.8552 -1.397 2.2966 2.4807 -0.8509 1.2617 3.1334 3.2965 5.3583 6.4575 6.4431 -0.8432 -1.713 6.9964 5.8825 6.4276 7.3013 -2.897 -3.897 -4.397 -2.897 -3.897 -2.397 -5.397 -5.897 -6.897 -6.897 -7.397 -7.397 1.3721 -0.1853 1.7009 2.386 0.1771 0.8715 4.3994 3.2291 3.9173 0.8201 0.135 4.7467 5.4381 -1.706 1.8705 2.5907 3.0908 -0.7377 -1.4321 1.7974 1.5737 0.7259 2.5224 3.0281 3.7444 3.6045 5.4526 4.7706 6.3491 7.0404 -1.4632 -0.8384 -0.2232 -2.0272 -2.2476 -1.3989 7.4739 7.4677 5.3492 6.1987 6.4158 7.0476 6.4181 5.8077 -2.277 -3.587 8.707 -4.707 -2.277 -3.587 -3.017 -5.087 -5.707 -5.017 -6.207 -2.587 -1.087 -7.517 -6.587 -7.707 -4.777 -7.087 -8.707 -8.707 5 5 6 6 6 5 5 5 6 3 6 5 5 6 5 6 5 5 6 17 18 19 20 21 26 27 31 40 47 48 49 50 51 53 54 55 56 57 33 35 59 36 60 65 44 1 45 1 6 7 52 8 6 12 13 58 14 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1680 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3E000000000000000000000000000000000000003468C1820000000000C00000001A00000800000F14B080030208000006008802A0D2080200000020000000080140004811101600010422400005A0000F0103CAECFCCF8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[(3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-(dihydroxymethyl)-4,5-dihydroxy-tetrahydropyran-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,6R)-6-[[(3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-(dihydroxymethyl)-4,5-dihydroxy-3-oxanyl]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<I>R</I>)-6-[(3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-2-[[(3<I>S</I>,4<I>a</I><I>R</I>,6<I>a</I><I>R</I>,6<I>b</I><I>S</I>,8<I>a</I><I>S</I>,11<I>S</I>,12<I>a</I><I>R</I>,14<I>a</I><I>R</I>,14<I>b</I><I>S</I>)-11-carboxy-4,4,6<I>a</I>,6<I>b</I>,8<I>a</I>,11,14<I>b</I>-heptamethyl-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]-6-(dihydroxymethyl)-4,5-dihydroxyoxan-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,6R)-6-[(3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-(dihydroxymethyl)-4,5-dihydroxyoxan-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,6R)-6-[(3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxidanylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-[bis(oxidanyl)methyl]-4,5-bis(oxidanyl)oxan-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,6R)-6-[(3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-14-keto-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-(dihydroxymethyl)-4,5-dihydroxy-tetrahydropyran-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/C42H64O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,33-35,44-48,51-52H,8-15,17H2,1-7H3,(H,49,50)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35?,38+,39-,40-,41+,42+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OAGSHKKFBIDUOM-ZHSSTXRASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 824.41943595 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C42H64O16 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 824.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC6[C@@H]([C@H]([C@@H]([C@H](O6)C(O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 270 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 824.41943595 58 19 18 1 0 0 0 0 1 -1