44458691 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 25 25 25 26 26 26 27 27 27 28 28 29 29 29 30 30 30 31 31 32 33 33 33 34 34 34 35 35 36 36 36 38 38 39 39 40 40 41 41 42 42 43 43 43 44 45 45 46 46 47 47 48 48 49 49 49 50 51 51 52 52 53 53 54 54 54 55 56 56 24 39 37 42 37 39 43 40 47 42 49 41 95 44 98 45 101 47 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10.368 8.27 12.6685 2 7.7331 8.5618 8.7997 5.4641 12.6499 7.404 11.6346 9.136 4.7365 5.5335 8.5991 8.8967 6.3301 3.732 -2.621 4.229 4.6079 -2.621 -4.621 5.8821 -5.621 -4.621 4.8259 -6.121 -3.121 6.7774 8.1321 -5.621 -7.621 8.511 -8.621 -7.121 0.626 0.4035 1.1561 2.1538 -0.4975 -1.621 1.6165 -0.4975 0.0025 2.3855 2.9548 0.8902 -1.3984 -0.9975 0.3543 2.7133 1.6741 3.6321 3.9306 -1.4313 -3.121 -4.121 -4.621 5.2048 -3.121 -4.121 5.5032 -2.621 -5.621 6.479 6.8579 7.1563 -6.121 -7.121 7.5352 -7.121 -7.621 -7.621 0.2144 2.965 -0.862 -0.1329 2.1069 1.3266 -0.884 -0.1109 0.5611 -0.1354 2.9575 2.7192 0.324 0.5445 -2.0184 -1.5364 -0.0162 -0.1428 0.7248 2.7873 3.3325 1.1751 1.9513 4.0882 4.0521 3.176 -1.0821 -2.0496 -2.501 -4.741 -4.931 4.7848 -2.501 -4.741 5.6882 -2.146 -2.146 -5.311 -5.931 7.084 6.6728 -5.241 7.5763 -6.431 5.0109 -2.811 -7.741 7.7738 7.0131 -6.811 7.3824 -7.931 8.3171 -5.931 -8.0959 -8.0959 -8.241 8.931 -8.931 -7.431 6 5 6 5 6 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 19 20 21 22 24 29 39 40 41 42 43 44 45 47 48 49 50 51 52 54 55 25 57 33 58 1 36 1 5 7 2 46 8 9 5 12 53 13 14 15 56 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1450 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3E000000000000000000000000000001800000003468D1020600000000C00000001A00000800000F54B08003020800000600880200D20800000000200000000001000008111412002100224000058000072001C8E8FC8F8000000000000000C000060000200001800000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1R,4S,5R,9S,10R,13S)-13-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,4S,5R,9S,10R,13S)-13-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-5,9-dimethyl-14-methylene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanecarboxylic acid [3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1<I>R</I>,4<I>S</I>,5<I>R</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>)-13-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0<SUP>1,10</SUP>.0<SUP>4,9</SUP>]hexadecane-5-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[6-(hydroxymethyl)-3-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-5,9-dimethyl-14-methylidene-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,4S,5R,9S,10R,13S)-13-[4,5-dihydroxy-6-methylol-3-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17?,18?,19?,20-,21-,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,35+,36+,37+,38-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UEDUENGHJMELGK-YTWWRKNWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 804.37796506 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C38H60O18 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 804.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 295 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 804.37796506 56 21 6 15 0 0 0 0 1 -1