5317065 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 7 8 8 9 10 11 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 22 22 22 23 23 24 24 24 25 26 26 27 28 28 28 29 29 29 30 30 30 31 32 33 33 33 34 34 35 35 36 36 37 37 38 38 39 14 20 12 31 15 32 16 61 17 62 21 25 66 26 67 31 32 12 13 15 40 14 20 17 21 24 18 41 16 42 19 22 18 43 44 45 23 28 29 46 47 25 26 48 49 25 27 50 51 52 53 27 54 30 55 56 57 58 59 60 63 64 65 33 34 68 69 70 35 36 37 71 38 72 39 73 39 74 75 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 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 2 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 2 1 2 1 1 1 1 11 12 15 13 40 2 1 12 2 14 11 20 2 1 13 11 17 21 24 1 1 14 1 12 18 41 1 1 15 3 11 16 42 1 1 16 4 19 15 22 2 1 17 5 18 13 43 2 1 25 7 21 23 53 1 1 26 8 27 22 54 2 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 5.1483 6.3178 7.0057 7.4821 2.4962 2.869 3.5446 7.5875 7.6038 8.4245 5.1755 5.3274 4.2517 4.5059 6.0994 6.4821 3.4156 3.5436 6.0994 5.9766 3.869 7.1552 5.1755 3.3278 4.2517 6.8804 5.9172 6.3971 7.2102 5.6897 6.6259 8.0019 5.956 8.5755 8.153 9.5717 8.7266 10.1453 9.7228 5.9608 3.9897 6.6773 2.9201 2.9243 3.4078 6.3585 6.4645 7.5297 7.7099 3.565 2.755 3.0905 4.3726 6.7248 6.9959 6.5575 5.7982 7.3707 7.8091 7.0498 7.7921 2 6.2935 5.5487 5.086 3.705 7.427 5.4957 5.5406 6.4163 7.5353 9.8337 8.4646 10.763 10.0784 -3.3675 -1.758 -0.9056 0.4409 -0.7109 0.4409 2.0719 2.8529 -2.9182 0.0879 -0.8656 -1.8961 -0.4829 -2.5366 -0.4829 0.4409 -1.1042 -2.138 1.3648 -2.7217 0.4409 1.1826 1.7475 -0.1003 1.3648 2.1458 2.4206 2.4756 1.6625 3.3944 -2.7093 -0.8185 -3.4518 -1.6376 -2.5439 -1.5503 -3.363 -2.3694 -3.2758 -1.1909 -3.2118 -0.2582 -1.4769 -2.1077 -2.7429 -3.2102 -2.3392 0.6885 1.4597 0.4726 0.137 -0.6731 1.9729 2.746 2.3152 3.0745 2.6361 1.0636 1.8229 2.2613 0.9779 -1.0826 3.5354 3.9982 3.2534 2.6708 3.4518 -3.0365 -3.9121 -3.8671 -2.598 -0.9884 -3.9249 -2.3154 -3.7836 5 5 6 5 5 6 6 6 6 8 8 8 8 8 8 11 12 13 14 15 16 17 25 26 34 34 35 36 37 38 40 2 24 41 3 4 5 7 8 35 36 37 38 39 39 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1090 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783C000000000000000000000000004800000000003060800000001A2000810000001A00000800000F54A098023208800006008802A0D208020200002400000888014008C809363680351882710025E0010BB987CAECFCCF80000000000000004200061000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4-acetoxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzoic acid [(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1<I>S</I>,2<I>S</I>,3<I>R</I>,4<I>S</I>,7<I>R</I>,9<I>S</I>,10<I>S</I>,12<I>R</I>,15<I>R</I>)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0<SUP>3,10</SUP>.0<SUP>4,7</SUP>]heptadec-13-en-2-yl] benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-10,14,17,17-tetramethyl-1,9,12,15-tetrakis(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzoic acid [(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4-acetoxy-1,9,12,15-tetrahydroxy-11-keto-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18+,19-,21-,22+,24+,27-,28+,29-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YWLXLRUDGLRYDR-LHDQCKIRSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 544.23084734 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H36O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 544.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 160 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 544.23084734 39 9 9 0 0 0 0 0 1 9