44202886 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 35 35 36 36 36 37 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 47 47 47 48 48 48 49 49 50 50 51 51 52 52 53 53 53 54 55 55 56 56 57 57 57 58 60 60 61 61 62 62 63 63 64 64 64 65 65 65 66 34 49 46 51 46 49 53 51 57 50 120 52 124 54 61 55 125 56 129 58 130 59 64 59 61 65 60 132 62 140 63 141 66 142 20 22 24 33 21 29 67 23 30 36 27 31 39 25 26 68 26 69 70 34 43 44 71 72 28 37 32 40 73 37 74 75 38 76 77 35 78 79 35 41 46 80 81 82 38 83 84 85 86 87 88 89 90 91 92 93 94 42 95 96 45 97 98 45 47 48 99 100 101 102 103 104 105 106 107 108 109 110 111 112 50 113 52 114 55 115 54 116 54 59 117 118 56 119 58 121 58 60 122 123 126 127 62 128 63 131 66 133 134 135 136 66 137 138 139 1 1 1 1 2 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 19 20 22 24 33 1 1 20 19 21 29 67 1 1 21 20 23 30 36 1 1 22 19 27 31 39 1 1 23 21 25 26 68 3 1 28 27 32 40 73 1 1 32 28 35 41 46 1 1 34 1 25 38 83 3 1 49 1 4 50 113 3 1 50 6 49 52 114 3 1 51 2 5 55 115 3 1 52 7 50 54 116 3 1 53 4 54 59 117 3 1 54 8 52 53 118 3 1 55 9 51 56 119 3 1 56 10 55 58 121 3 1 57 5 58 60 122 3 1 58 11 56 57 123 3 1 61 8 14 62 128 1 1 62 16 61 63 131 3 1 63 17 62 66 133 3 1 66 18 63 65 139 3 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 7.862 6.001 5.135 9.594 4.269 7.8852 9.6286 11.349 6.001 4.269 2.5369 12.1976 11.3143 10.5004 2.5369 13.0925 13.1156 11.3953 6.9067 7.7765 7.8006 6.899 6.9067 6.0006 6.9067 6.0006 7.7611 7.7691 8.6387 8.7565 5.9851 6.8671 5.9206 7.8505 5.969 8.6588 8.631 8.7816 5.9155 8.717 6.8503 8.7254 6.41 5.9067 7.7858 6.001 9.7254 9.2287 8.7338 8.7453 5.135 9.6171 10.4657 10.4773 5.135 4.269 3.403 3.403 11.3259 2.5369 11.3606 12.2323 12.2439 13.0578 10.512 11.3837 8.5191 6.3709 5.3898 5.7916 5.7916 5.3898 8.5003 9.2484 8.8552 8.952 9.3697 5.785 5.3727 5.8176 5.3092 6.0235 7.3165 5.3599 5.751 8.3406 9.1909 8.9771 9.1655 9.3899 9.0041 6.0279 5.3058 5.8032 9.3287 8.9216 6.2412 6.6323 6.9481 6.1021 5.8719 5.9091 5.2867 5.9043 7.3848 8.1831 9.7278 10.3454 9.723 8.693 9.5408 9.7645 8.7266 8.7525 5.135 10.1576 10.4585 11.0106 5.135 7.3447 3.732 3.403 3.403 9.0953 6.538 1.9264 2.3249 11.8939 3.732 2 12.7728 2 12.2511 12.7416 13.5911 13.374 10.3067 9.9002 10.8504 13.633 13.1228 10.862 3.1464 -6.1121 -4.6121 3.1264 -6.1121 5.1463 6.1262 5.1062 -8.1121 -9.1121 -8.1121 3.5963 2.1064 6.6161 -5.1121 6.0861 8.086 9.1059 -1.5431 -1.0498 -0.0084 -2.5431 0.5262 -1.0292 1.6112 0.0124 -3.0497 -4.0913 -1.5564 0.5048 -3.0429 -4.6121 -1.7091 2.1465 -4.0844 -0.5217 -2.5564 1.5896 -2.3618 -4.6193 -5.697 -5.7042 2.4792 1.6151 -6.2467 -5.1121 -5.7004 -6.5683 3.6364 4.6363 -6.6121 5.1262 3.6163 4.6163 -7.6121 -8.1121 -6.6121 -7.6121 3.1064 -6.1121 6.1062 6.5961 7.596 3.0863 7.6161 8.106 -0.6362 0.8383 -0.9231 -1.6129 0.5961 -0.0937 -3.6578 -1.6688 -0.9755 -0.0835 0.5968 -2.456 -3.1395 -1.0977 -1.812 -2.3205 2.4616 -3.9689 -4.6648 -1.0538 -0.84 0.0104 -2.8705 1.4694 2.1682 -1.7521 -2.2495 -2.9716 -4.7206 -4.034 -5.5815 -6.2774 2.7871 3.0173 2.1712 2.2351 1.6175 0.9951 -6.7196 -6.7227 -6.3204 -5.698 -5.0804 -6.8804 -7.104 -6.2562 3.0164 5.2562 -5.9921 5.43 2.9964 4.3001 -8.2321 4.8425 -8.4221 -5.9921 -8.2321 6.4424 -7.8021 -6.0045 -6.6947 5.79 -9.4221 -7.8021 6.8999 -4.8021 8.216 2.553 2.7701 3.6196 8.2011 7.5155 8.4222 6.3899 8.7059 9.4221 6 6 6 6 3 5 5 3 3 3 3 3 3 3 3 3 3 3 5 3 3 3 19 20 21 22 23 28 32 34 49 50 51 52 53 54 55 56 57 58 61 62 63 66 33 67 36 39 26 73 46 1 1 6 2 7 59 8 9 10 60 11 8 16 17 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1840 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 18 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3E000000000000000000000000000000000000003468D1820000000000C00000001A00000800000F14B08003020800000600880220D2080200000020000000080140000811101600010422400005A0000F0003CAECFCCF8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 6-[[(6aS,6bS,8aS,12aS,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[[(6aS,6bS,8aS,12aS,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[oxo-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]methyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[[(2R)-3,4,5-trihydroxy-2-oxanyl]oxy]-2-oxanecarboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 6-[[(6<I>a</I><I>S</I>,6<I>b</I><I>S</I>,8<I>a</I><I>S</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>,11,11,14<I>b</I>-heptamethyl-8<I>a</I>-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4<I>a</I>,5,6,7,8,9,10,12,12<I>a</I>,14,14<I>a</I>-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2<I>R</I>)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 6-[[(6aS,6bS,8aS,12aS,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 6-[[(6aS,6bS,8aS,12aS,14aR,14bS)-8a-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-bis(oxidanyl)-3-[(2R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxane-2-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[[(6aS,6bS,8aS,12aS,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C48H76O18/c1-43(2)15-17-48(42(59)66-40-34(56)31(53)30(52)25(20-49)62-40)18-16-46(6)22(23(48)19-43)9-10-27-45(5)13-12-28(44(3,4)26(45)11-14-47(27,46)7)63-41-35(57)32(54)36(37(65-41)38(58)60-8)64-39-33(55)29(51)24(50)21-61-39/h9,23-37,39-41,49-57H,10-21H2,1-8H3/t23-,24?,25?,26?,27+,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,39+,40?,41?,45+,46+,47-,48-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RLJJKCGKRWOUFI-QMJBHNCFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 940.50316557 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C48H76O18 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 941.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)OC7C(C(C(CO7)O)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@]12CCC(C(C1CC[C@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)C)(C)C)OC7C(C(C(C(O7)C(=O)OC)O[C@@H]8C(C(C(CO8)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 281 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 940.50316557 66 22 7 15 0 0 0 0 1 -1