31339 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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 16 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 33 34 34 34 35 36 36 36 37 38 39 39 39 40 41 41 41 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 20 23 20 24 24 29 21 32 22 33 25 35 26 37 27 38 28 40 30 42 31 49 32 33 35 37 38 40 42 49 21 28 22 60 23 61 30 62 25 63 26 64 27 65 29 66 67 68 31 69 70 71 72 73 34 36 44 45 74 39 46 47 75 41 43 50 51 76 52 53 54 77 48 55 56 78 79 80 81 82 83 84 85 86 87 88 89 90 57 58 91 59 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 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 1 1 1 20 1 2 21 28 1 1 21 4 22 20 60 2 1 22 5 21 23 61 1 1 23 1 22 30 62 1 1 24 2 3 25 63 1 1 25 6 24 26 64 1 1 26 7 27 25 65 2 1 27 8 26 29 66 1 1 29 3 27 31 69 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 7.4645 8.0622 6.3301 10.0192 8.8027 8.0622 6.3301 4.5981 9.053 6.8506 4.5981 10.0797 7.6894 7.1962 4.5981 3.732 9.7019 5.1354 2.866 8.4042 9.0199 8.4607 7.4994 7.1962 7.1962 6.3301 5.4641 9.1922 5.4641 6.7114 4.5981 10.5492 8.629 11.5486 8.0622 9.3951 5.4641 3.732 8.9282 9.841 5.4641 6.0626 2.866 12.0785 12.018 10.3348 9.2214 6.2017 3.732 8.9282 9.7942 10.7682 4.5981 6.3301 2 2.866 5.4137 7.1289 3.39 9.2819 9.076 6.9375 7.7331 7.1962 5.7932 5.4641 9.7819 9.4833 5.4641 6.1217 6.4203 3.9875 4.386 11.2575 9.87 9.4651 5.4641 2.866 12.6043 12.407 11.5527 11.4706 12.3091 12.5655 10.1227 10.9174 10.5468 9.832 9.1138 8.6108 6.6903 8.3082 8.9282 9.5482 10.1042 10.3312 9.4842 11.0005 11.3431 10.536 4.2881 4.0611 4.9081 6.0201 6.8671 6.6401 2.31 1.4631 1.69 2.246 2.866 3.486 5.7954 4.9252 5.032 7.3612 7.7038 6.8967 3.9726 3.178 2.8074 0.7273 -0.5544 -0.5544 1.1384 2.942 -2.5544 -3.5544 -2.5544 -1.2207 3.3326 0.4456 2.8694 4.2689 -4.0544 -3.5544 -1.0544 -2.8266 3.5737 0.4456 0.3853 1.1733 2.0023 1.7267 -1.0544 -2.0544 -2.5544 -2.0544 -0.2304 -1.0544 2.3424 -0.5544 1.9864 3.9268 1.9515 -3.5544 4.5696 -4.0544 -2.0544 -4.0544 -1.8363 -5.0544 3.9483 -2.5544 2.7996 1.0686 4.2276 5.5544 4.9385 0.9456 -5.0544 -3.5544 -1.4617 -5.5544 -5.5544 -2.0544 -3.5544 5.5542 5.3132 1.8853 0.6114 2.0779 1.4647 -1.3644 -2.6744 -2.8644 -2.6744 -0.422 0.317 -0.4344 2.5339 1.7949 -0.4468 -1.137 2.499 4.9681 -4.3644 -5.6744 -1.9344 2.471 3.3254 3.1281 0.7775 0.5212 1.3597 3.645 4.0155 4.8102 5.6621 6.165 5.4468 4.5568 -5.0544 -5.6744 -5.0544 -4.0914 -3.2444 -3.0175 -2.0366 -1.2294 -0.8869 -5.0175 -5.8644 -6.0914 -6.0914 -5.8644 -5.0175 -1.5175 -1.7444 -2.5914 -3.5544 -4.1744 -3.5544 6.0428 5.9359 5.0656 4.7383 5.5454 5.888 2.0973 2.4679 1.6732 6 6 5 6 6 6 5 6 5 20 21 22 23 24 25 26 27 29 2 4 5 30 2 6 7 8 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1500 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 27 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3E00000000000000000000000000000120000000240000000000000000000000001A00000000000D14B08003020800000400080000900800000000000000000001000000110002000000220000050000060001C0600C0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4S,5S)-5-(acetoxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetoxymethyl)-3,4,5-tris(2-methylpropanoyloxy)tetrahydropyran-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)tetrahydrofuran-2-yl]methyl 2-methylpropanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylpropanoic acid [(2R,3R,4S,5S)-5-(acetyloxymethyl)-5-[[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methyl-1-oxopropoxy)-2-oxanyl]oxy]-3,4-bis(2-methyl-1-oxopropoxy)-2-oxolanyl]methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>)-5-(acetyloxymethyl)-5-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4S,5S)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4S,5S)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylpropionic acid [(2R,3R,4S,5S)-5-(acetoxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetoxymethyl)-3,4,5-triisobutyryloxy-tetrahydropyran-2-yl]oxy-3,4-diisobutyryloxy-tetrahydrofuran-2-yl]methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C40H62O19/c1-18(2)33(43)50-16-27-29(54-35(45)20(5)6)32(57-38(48)23(11)12)40(58-27,17-51-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3/t26-,27-,28-,29-,30+,31-,32+,39-,40+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UVGUPMLLGBCFEJ-SWTLDUCYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 846.38852974 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C40H62O19 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 846.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C(=O)OCC1C(C(C(O1)(COC(=O)C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(COC(=O)C)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 238 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 846.38852974 59 9 9 0 0 0 0 0 1 1