24793549 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 7 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 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 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 11 12 13 13 14 15 15 15 16 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 25 26 27 27 27 28 28 29 29 29 30 31 31 32 33 33 33 34 34 34 35 35 35 36 37 38 38 38 39 40 41 41 42 42 43 43 43 44 44 45 45 46 46 47 47 48 48 49 50 50 51 51 52 52 53 54 54 55 55 56 56 56 57 58 58 59 59 60 60 60 61 61 61 19 25 17 36 20 37 21 83 22 84 30 39 26 31 40 36 37 39 40 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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 5.1483 6.3053 7.0654 7.4821 2.4962 3.5446 2.869 7.5875 7.5913 7.5138 4.7693 6.3628 9.0017 7.2593 6.811 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 6.6134 7.7724 5.9435 3.8034 7.3287 8.7384 8.0358 3.0963 9.4455 8.9972 7.777 10.4114 9.9631 10.6702 8.4841 8.2253 9.45 6.5522 8.9324 10.1571 5.5863 9.8983 5.3275 4.3616 4.1027 3.1368 5.7148 3.9897 6.14 2.9201 2.9243 3.4078 6.3585 6.4645 7.5297 7.7099 3.565 2.755 3.0905 4.3726 7.4806 6.9959 6.5575 5.7982 7.3707 7.8091 7.0498 7.7921 2 6.2935 5.5487 5.086 5.4832 5.5282 6.4038 8.1963 3.5347 2.6579 2.6579 9.285 8.5588 7.6165 10.8498 10.1236 9.1622 11.2691 6.3726 7.6264 9.6105 8.7719 10.756 4.9687 5.5323 10.3367 5.7659 3.9232 4.7204 4.1568 3.2973 2.5379 2.9764 -6.1805 -4.9181 -3.5548 -2.3721 -3.5239 -0.7411 -2.3721 0.0399 -6.0783 -5.2278 0.4836 1.2646 1.4541 4.6107 2.9377 -3.6786 -4.7092 -3.296 -5.3496 -3.296 -2.3721 -3.9173 -4.951 -1.4482 -5.5348 -2.3721 -1.6304 -1.0655 -2.9133 -1.4482 -0.6672 -0.3924 -0.3374 -1.1506 0.5814 -5.8694 -4.2619 -6.6119 0.2248 1.0058 -4.0031 1.7129 0.9319 -4.7102 -3.0372 2.6788 -4.4514 -2.7783 -3.4854 3.386 4.3519 3.1271 3.9036 5.059 3.8342 4.1624 4.8002 5.1283 5.3872 6.3531 6.6119 -3.9845 -6.0249 -3.9146 -4.2899 -4.9208 -5.556 -6.0232 -5.1522 -2.1245 -1.3533 -2.3405 -2.676 -3.4861 -0.8401 -0.8229 -0.4979 0.2615 -0.1769 -1.7494 -0.9901 -0.5517 -1.8352 -3.8956 0.7224 1.1851 0.4403 -6.1966 -7.0722 -7.0272 1.114 1.3703 1.3703 0.4935 -5.309 -2.5987 3.2777 -4.8898 -2.1795 0.8552 -3.325 2.4992 4.5123 2.5282 5.6578 3.6738 4.1084 3.5448 5.2386 5.5667 4.9487 6.4071 6.9707 7.2108 6.7724 6.013 3 5 6 5 6 6 6 5 8 8 5 8 8 5 8 8 8 8 8 8 8 8 16 17 18 19 21 22 30 31 41 41 42 44 45 46 47 48 50 50 51 52 54 55 20 2 29 63 4 5 6 8 44 45 13 47 48 15 49 49 51 52 54 55 57 57 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1780 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07E3C000000000000000000000000004800000000003060C10000001A2000814000001E00100800000F7CE19806320882C006008802A1D21802820000240000088881480CC80B363E80B51D86710867F6019BA987DAECFCCF80000000000000004200061000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetoxy-15-[(2R,3S)-3-[[(E)-hex-3-enoyl]amino]-2-hydroxy-3-phenyl-propanoyl]oxy-1,9-dihydroxy-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 2021.05.07 benzoic acid [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-1-oxo-3-[[(E)-1-oxohex-3-enyl]amino]-3-phenylpropoxy]-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 2021.05.07 [(1<I>S</I>,2<I>S</I>,4<I>S</I>,7<I>R</I>,9<I>S</I>,10<I>S</I>,12<I>R</I>,15<I>S</I>)-4,12-diacetyloxy-15-[(2<I>R</I>,3<I>S</I>)-3-[[(<I>E</I>)-hex-3-enoyl]amino]-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-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 2021.05.07 [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-[[(E)-hex-3-enoyl]amino]-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-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 2021.05.07 [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-[[(E)-hex-3-enoyl]amino]-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,17,17-tetramethyl-1,9-bis(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 2021.05.07 benzoic acid [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetoxy-15-[(2R,3S)-3-[[(E)-hex-3-enoyl]amino]-2-hydroxy-3-phenyl-propanoyl]oxy-1,9-dihydroxy-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 2021.05.07 InChI=1S/C46H55NO14/c1-8-9-12-21-33(51)47-35(28-17-13-10-14-18-28)36(52)42(55)59-30-23-46(56)40(60-41(54)29-19-15-11-16-20-29)38-44(7,31(50)22-32-45(38,24-57-32)61-27(4)49)39(53)37(58-26(3)48)34(25(30)2)43(46,5)6/h9-20,30-32,35-38,40,50,52,56H,8,21-24H2,1-7H3,(H,47,51)/b12-9+/t30-,31-,32+,35-,36+,37+,38?,40-,44+,45-,46+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LSOVJCKSKLRBIC-FGERMKIPSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 845.36225543 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C46H55NO14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 845.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC=CCC(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)O)(C(=O)C(C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC/C=C/CC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H](C4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 221 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 845.36225543 61 11 10 1 1 1 0 0 1 -1