24791044 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 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 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 57 58 58 58 59 59 60 60 60 19 25 17 36 20 37 21 82 22 83 30 39 26 31 40 36 37 39 40 42 99 53 46 53 101 17 18 20 61 19 25 22 26 29 23 62 21 63 24 27 23 64 65 66 28 33 34 67 68 30 31 69 70 30 32 71 72 73 74 32 75 35 76 77 78 79 80 81 84 85 86 38 41 87 88 89 43 42 44 45 46 90 91 92 93 47 94 48 95 50 96 49 97 49 98 100 51 52 54 102 55 103 56 57 104 57 105 58 59 106 107 108 109 60 110 111 112 113 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 2 1 1 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 2 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 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 16 17 18 20 61 3 1 17 2 19 16 25 2 1 18 16 22 26 29 1 1 19 1 17 23 62 1 1 20 3 16 21 63 1 1 21 4 24 20 27 2 1 22 5 18 23 64 1 1 30 6 26 28 74 1 1 31 8 27 32 75 1 1 42 13 40 46 90 1 1 46 15 50 42 96 2 1 56 53 58 59 110 60 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 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 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 8.9972 9.4455 7.777 9.9631 10.4114 10.6702 8.4841 8.2253 9.45 6.5522 8.9324 10.1571 5.5863 9.8983 4.8792 5.3275 4.3616 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 8.5588 9.285 7.6165 10.1236 10.8498 9.1622 11.2691 6.3726 7.6264 9.6105 8.7719 10.756 10.3367 4.4408 4.4408 5.3176 5.7659 4.522 3.7627 4.2011 -5.6579 -4.3955 -3.0322 -1.8495 -3.0013 -0.2185 -1.8495 0.5625 -5.5558 -4.7052 1.0062 1.7872 1.9767 5.1333 3.4602 -3.1561 -4.1866 -2.7734 -4.827 -2.7734 -1.8495 -3.3947 -4.4284 -0.9256 -5.0122 -1.8495 -1.1078 -0.5429 -2.3907 -0.9256 -0.1446 0.1302 0.1852 -0.628 1.104 -5.3468 -3.7393 -6.0893 0.7474 1.5284 -3.4805 2.2355 1.4545 -2.5146 -4.1876 3.2014 -2.2558 -3.9288 -2.9629 3.9085 4.8745 3.6497 4.4262 5.5816 4.3568 4.685 5.3227 3.9779 5.6509 5.9097 -3.4619 -5.5023 -3.3921 -3.7674 -4.3982 -5.0334 -5.5006 -4.6296 -1.6019 -0.8308 -1.8179 -2.1534 -2.9635 -0.3175 -0.3003 0.0247 0.7841 0.3457 -1.2269 -0.4675 -0.0291 -1.3126 -3.373 1.245 1.7077 0.9629 -5.674 -6.5496 -6.5046 1.6366 1.8929 1.8929 1.0161 -2.0762 -4.7865 3.8003 -1.6569 -4.3672 1.3778 -2.8024 3.0218 5.0349 3.0508 6.1804 4.1963 5.7611 4.4163 3.5395 3.5395 6.0893 6.5086 6.0702 5.3108 3 5 6 5 6 5 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 62 4 5 6 8 44 45 13 47 48 15 49 49 51 52 54 55 57 57 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1790 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07E3C000000000000000000000000004800000000003060C10000001A2000814000001E00100800000F7CE19806320882C006008802A1D21802820000240000088881480CC80B363E80B51D86710867F6019BA987DAECFCCF80000000000000004200061000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S,2S,4S,7R,9R,10S,12R,15S)-4,12-diacetoxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenyl-propanoyl]oxy-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,4S,7R,9R,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methyl-1-oxobut-2-enyl]amino]-1-oxo-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 2021.10.14 [(1<I>S</I>,2<I>S</I>,4<I>S</I>,7<I>R</I>,9<I>R</I>,10<I>S</I>,12<I>R</I>,15<I>S</I>)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2<I>R</I>,3<I>S</I>)-2-hydroxy-3-[[(<I>E</I>)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-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,4S,7R,9R,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-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,4S,7R,9R,10S,12R,15S)-4,12-diacetyloxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[[(E)-2-methylbut-2-enoyl]amino]-2-oxidanyl-3-phenyl-propanoyl]oxy-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 2021.10.14 benzoic acid [(1S,2S,4S,7R,9R,10S,12R,15S)-4,12-diacetoxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenyl-propanoyl]oxy-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/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30+,31+,33-,34+,35+,36?,38-,43+,44-,45+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DBXFAPJCZABTDR-IRWSQOEYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 831.34660536 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C45H53NO14 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 831.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC=C(C)C(=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 2021.10.14 C/C=C(\C)/C(=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 2021.10.14 221 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 831.34660536 60 11 10 1 1 1 0 0 1 -1