73644 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 8 8 8 8 8 8 8 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 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 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 27 28 28 29 29 30 30 31 32 32 33 34 35 36 36 37 37 38 38 39 40 40 41 42 43 43 44 44 45 46 46 47 47 48 48 49 50 50 51 52 53 54 56 57 57 59 61 61 62 62 63 65 66 30 31 27 33 28 34 29 35 31 39 32 42 33 34 35 39 42 49 81 51 82 52 83 53 84 54 85 55 86 56 87 58 88 59 89 60 90 63 91 64 92 65 93 66 94 67 95 28 29 68 30 69 31 70 32 71 72 73 74 36 38 37 40 46 41 47 43 50 48 41 49 51 44 45 52 45 57 54 53 75 56 76 61 62 55 59 77 58 60 55 63 58 64 78 60 66 79 65 80 64 67 67 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 2 1 2 1 1 2 2 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 2 1 2 27 2 28 29 68 1 1 28 3 27 30 69 1 1 29 4 31 27 70 2 1 30 1 28 32 71 1 1 31 1 5 29 72 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 5.986 8.4266 6.868 8.4494 6.8802 4.8772 9.4939 5.8477 9.5379 5.1481 5.8772 13.4922 13.4991 6.3741 12.6718 5.3803 13.9982 12.7286 14.0275 9.4464 8.4223 3.3321 2.3079 4.2686 7.7327 5.9968 7.778 6.868 7.7861 6.002 6.884 5.136 9.518 6.3772 9.5466 10.627 10.6503 6.8772 6.0122 11.3212 11.3301 5.3772 6.3772 4.8772 5.3772 11.0848 11.1252 6.0084 12.5213 7.9187 12.532 6.884 12.2817 4.8703 13.0048 12.3243 3.8357 13.0325 8.4464 7.9256 6.8724 5.1404 3.8287 3.3079 5.1366 6.8686 6.0006 7.5808 7.6009 7.6016 5.2626 7.4203 4.9755 4.516 10.7075 10.7556 8.2225 3.5319 7.4106 4.6047 13.9217 13.9355 6.6778 12.2983 5.0766 14.2444 12.3628 14.2825 9.7585 9.0423 2.7121 2 3.7329 7.7303 5.4587 0.5419 -1.4525 -1.9996 1.4986 2.0697 -1.9655 -2.8403 -3.6798 2.8697 2.063 -1.9655 -0.4639 0.432 -6.3338 -3.6954 -6.3338 -1.9236 3.6757 1.8837 -4.5757 -6.3496 -6.3496 -4.5757 5.5597 5.573 6.5663 -0.4927 -0.9996 0.5489 -0.4996 1.0697 -0.9996 -1.8406 -2.8315 1.8698 -1.5057 1.5178 -3.6976 2.5663 -0.5784 0.5799 -2.8315 -4.5636 -3.6976 -4.5636 -2.6221 2.627 3.5663 -0.7032 -3.6815 0.6862 -5.4736 -2.7746 -5.4736 -1.8087 2.761 -3.6815 1.7841 -4.5795 -5.4816 4.0697 4.063 -5.4816 -4.5795 5.063 5.0697 5.5663 -1.3195 -1.4302 1.3786 -0.0803 1.3807 -0.4007 -0.9996 -3.1141 3.1248 -3.141 -3.141 3.7617 3.7509 -0.9111 0.8725 -6.8742 -4.1903 -6.8742 -2.4926 4.1763 2.4488 -5.1114 -6.3519 -6.3519 -4.0375 5.2476 6.193 6.8742 6 5 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 27 28 29 30 31 36 36 37 37 38 38 40 41 43 44 44 45 46 47 48 48 49 50 51 52 53 54 56 57 59 61 62 63 65 66 68 69 70 71 5 40 46 41 47 43 50 49 51 52 45 57 54 53 56 61 62 55 59 58 60 55 63 58 64 60 66 65 64 67 67 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1860 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07C3E000000000000000000000000000000000000003460C1830000000000915400001A00000800000C14B09803300E80000600880220D208000200002420000088010688C819273282351AA2710125C0150FB987CAECFCCEA0000108001840004000021000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 3,4,5-trihydroxybenzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,5-trihydroxybenzoic acid [(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1<I>R</I>,2<I>S</I>,19<I>R</I>,20<I>S</I>,22<I>R</I>)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0<SUP>2,19</SUP>.0<SUP>5,10</SUP>.0<SUP>11,16</SUP>.0<SUP>26,31</SUP>.0<SUP>32,37</SUP>]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 3,4,5-trihydroxybenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 3,4,5-trihydroxybenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecakis(oxidanyl)-4,17,25,38-tetrakis(oxidanylidene)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 3,4,5-tris(oxidanyl)benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,5-trihydroxybenzoic acid [(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraketo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2/t19-,33-,34+,35-,41+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SWRFKGRMQVLMKA-JIZJWZDPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 936.08688099 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C41H28O26 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 936.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 444 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 936.08688099 67 5 5 0 0 0 0 0 1 -1