5104674 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 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 1 1 1 1 1 1 1 1 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 10 10 11 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 23 24 24 24 26 26 26 27 27 28 28 28 29 29 29 31 31 32 33 33 33 34 35 35 35 36 36 37 12 13 13 27 18 25 10 55 21 30 16 59 25 30 34 11 13 14 12 15 38 16 18 19 17 20 39 22 23 28 20 25 19 24 40 21 29 26 41 42 43 22 44 45 46 27 30 47 31 33 34 32 48 49 50 51 52 53 54 56 57 58 32 35 60 61 62 63 36 37 64 65 37 66 67 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 2 1 1 10 4 11 13 14 3 1 11 10 12 15 38 3 1 12 1 11 16 18 3 1 13 1 2 10 19 3 1 14 10 17 20 39 3 1 15 11 22 23 28 3 1 16 6 12 20 25 3 1 17 14 19 24 40 3 1 18 3 12 21 29 3 1 19 13 17 26 41 3 1 21 5 18 22 44 3 1 23 15 27 30 47 3 1 24 17 31 33 34 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 5.0083 6.7321 2.3194 4.7076 3.9649 3.9749 2.5739 5.6757 5.664 5.6086 4.7076 3.838 6.5096 5.7024 4.4851 3.9079 6.6809 2.9256 7.1566 4.8464 2.7964 3.5814 5.1086 7.2017 2.9114 8.186 6.1086 3.8616 2 4.9286 8.2317 8.7272 6.2018 6.664 8.7954 7.2064 8.2794 4.7492 5.8438 7.3008 7.4038 4.4857 5.2815 2.1856 3.9209 3.1284 5.5059 8.7615 8.0572 6.6672 5.9706 3.3769 3.475 4.3463 4.6613 2.2347 1.4261 1.7653 3.46 9.347 6.193 5.5818 6.2105 9.28 9.2595 6.902 8.599 0.9572 1.4476 -0.5705 -0.3951 3.515 -2.1378 -2.3605 3.8855 -2.9623 0.0388 0.4727 -0.1008 0.4727 -0.9986 1.4476 -1.14 -1.1424 0.2682 -0.2753 -1.592 1.2439 1.8376 2.2294 -2.0311 -1.4192 -0.2369 2.2294 0.6658 0.6467 3.2208 -2.0166 -1.1134 -2.0453 -2.9597 -2.9296 -3.8855 -3.8704 -0.1459 -1.6023 -1.1336 0.2933 -2.0963 -2.0336 1.3499 2.3564 2.2608 2.7054 -0.0063 0.3696 2.4984 2.8339 1.0523 0.181 0.2792 -1.0134 1.2206 0.8813 0.0728 -2.4831 -1.0975 -1.4253 -2.054 -2.6652 -3.3164 -2.5184 -4.4256 -4.4016 3 3 3 3 3 3 3 3 3 3 3 3 3 10 11 12 13 14 15 16 17 18 19 21 23 24 4 15 11 19 20 28 6 19 29 26 22 27 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1340 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783C000000000000000000000000000001A2440000346081020480120048900000001A00000800000F54A080020208000006008802A0D2080200000020000008080140004811001600010022400005A0000F0183CAECFCCF8000000000000000C20006100030800180000C200000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 15,28-dihydroxy-9,12,19-trimethyl-2,6,13,29-tetraoxanonacyclo[15.10.1.11,11.04,9.07,12.010,28.011,15.018,27.019,24]nonacosa-21,24-diene-5,14,20-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 15,28-dihydroxy-9,12,19-trimethyl-2,6,13,29-tetraoxanonacyclo[15.10.1.11,11.04,9.07,12.010,28.011,15.018,27.019,24]nonacosa-21,24-diene-5,14,20-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 15,28-dihydroxy-9,12,19-trimethyl-2,6,13,29-tetraoxanonacyclo[15.10.1.1<SUP>1,11</SUP>.0<SUP>4,9</SUP>.0<SUP>7,12</SUP>.0<SUP>10,28</SUP>.0<SUP>11,15</SUP>.0<SUP>18,27</SUP>.0<SUP>19,24</SUP>]nonacosa-21,24-diene-5,14,20-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 15,28-dihydroxy-9,12,19-trimethyl-2,6,13,29-tetraoxanonacyclo[15.10.1.11,11.04,9.07,12.010,28.011,15.018,27.019,24]nonacosa-21,24-diene-5,14,20-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9,12,19-trimethyl-15,28-bis(oxidanyl)-2,6,13,29-tetraoxanonacyclo[15.10.1.11,11.04,9.07,12.010,28.011,15.018,27.019,24]nonacosa-21,24-diene-5,14,20-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 15,28-dihydroxy-9,12,19-trimethyl-2,6,13,29-tetraoxanonacyclo[15.10.1.11,11.04,9.07,12.010,28.011,15.018,27.019,24]nonacosa-21,24-diene-5,14,20-trione InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H30O9/c1-22-10-17-24(3)27-20(22)26(33)14(9-25(27,32)21(31)36-24)18-13(8-7-12-5-4-6-16(29)23(12,18)2)28(26,37-27)34-11-15(22)19(30)35-17/h4,6-7,13-15,17-18,20,32-33H,5,8-11H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QIKPZCKXLAUCEB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 510.18898253 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H30O9 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 510.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC12CC3C4(C56C1C7(C(CC5(C(=O)O4)O)C8C(C7(O6)OCC2C(=O)O3)CC=C9C8(C(=O)C=CC9)C)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC12CC3C4(C56C1C7(C(CC5(C(=O)O4)O)C8C(C7(O6)OCC2C(=O)O3)CC=C9C8(C(=O)C=CC9)C)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 129 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 510.18898253 37 13 0 13 0 0 0 0 1 -1