53313247 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 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 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 59 59 60 60 61 61 62 19 25 17 36 20 37 21 84 22 85 30 39 26 31 40 36 37 39 40 42 101 53 46 53 103 17 18 20 63 19 25 22 26 29 23 64 21 65 24 27 23 66 67 68 28 33 34 69 70 30 31 71 72 30 32 73 74 75 76 32 77 35 78 79 80 81 82 83 86 87 88 38 41 89 90 91 43 42 44 45 46 92 93 94 95 47 96 48 97 50 98 49 99 49 100 102 51 52 54 104 55 105 56 57 106 57 107 58 59 108 60 109 61 110 62 111 62 112 113 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 2 1 1 1 1 2 1 2 1 1 1 1 16 17 20 18 63 2 1 17 2 19 16 25 2 1 18 16 26 22 29 2 1 19 1 17 23 64 1 1 20 3 16 21 65 1 1 21 4 24 20 27 2 1 22 5 23 18 66 2 1 30 6 26 28 76 1 1 31 8 27 32 77 1 1 42 13 40 46 92 1 1 46 15 50 42 98 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 6.3178 7.0057 7.4821 2.4962 3.5446 2.869 7.5875 7.6038 8.4245 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 6.6259 8.0019 5.956 3.8034 7.3287 8.5755 8.0358 3.0963 9.5717 8.153 7.777 10.1453 8.7266 9.7228 8.4841 8.2253 9.45 6.5522 8.9324 10.1571 5.5863 9.8983 5.3275 4.8792 4.3616 3.9133 3.6545 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 7.4806 6.9959 6.5575 5.7982 7.3707 7.8091 7.0498 7.7921 2 6.2935 5.5487 5.086 5.4957 5.5406 6.4163 8.1963 3.5347 2.6579 2.6579 9.8337 7.5353 7.6165 10.763 8.4646 9.1622 10.0784 6.3726 7.6264 9.6105 8.7719 10.756 10.3367 5.7659 5.0397 4.2011 3.4749 3.0556 -5.7417 -4.1322 -3.2798 -1.9332 -3.0851 -0.3023 -1.9332 0.4787 -5.2924 -2.2863 0.9225 1.7035 1.8929 5.0495 3.3765 -3.2398 -4.2703 -2.8571 -4.9108 -2.8571 -1.9332 -3.4784 -4.5122 -1.0094 -5.0959 -1.9332 -1.1916 -0.6267 -2.4744 -1.0094 -0.2284 0.0464 0.1014 -0.7117 1.0202 -5.0835 -3.1927 -5.826 0.6637 1.4446 -4.0118 2.1518 1.3708 -3.9245 -4.9181 3.1177 -4.7436 -5.7372 -5.65 3.8248 4.7907 3.566 4.3424 5.4978 4.2731 4.6012 5.239 5.5672 3.8941 5.826 4.153 5.1189 -3.5651 -5.586 -2.6324 -3.8511 -4.4819 -5.1171 -5.5844 -4.7134 -1.6857 -0.9145 -1.9016 -2.2372 -3.0472 -0.4013 -0.384 -0.059 0.7003 0.2619 -1.3106 -0.5513 -0.1129 -1.3963 -3.4568 1.1613 1.624 0.8792 -5.4107 -6.2863 -6.2413 1.5529 1.8092 1.8092 0.9324 -3.3626 -4.9722 3.7166 -4.6896 -6.2991 1.2941 -6.1578 2.9381 4.9512 2.9671 6.0967 4.1126 5.6774 6.0056 3.2953 6.4249 3.7145 5.2793 5 5 5 5 5 6 6 6 5 8 8 5 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 17 18 19 20 21 22 30 31 41 41 42 44 45 46 47 48 50 50 51 52 54 55 56 56 58 59 60 61 63 2 29 64 3 4 5 6 8 44 45 13 47 48 15 49 49 51 52 54 55 57 57 58 59 60 61 62 62 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1790 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07E3C000000000000000000000000004800000000003060C18200001A2000815000001E00100800000F7CE19806320882C006008802A1D21802820000240000088881480CC80B363E80B51D86710867F6019BA987DAECFCCF80000000000000004200061000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetoxy-15-[(2R,3S)-3-benzamido-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,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-1-oxo-3-phenylpropoxy]-1,9-dihydroxy-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>,3<I>R</I>,4<I>S</I>,7<I>R</I>,9<I>S</I>,10<I>R</I>,12<I>R</I>,15<I>S</I>)-4,12-diacetyloxy-15-[(2<I>R</I>,3<I>S</I>)-3-benzamido-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,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-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,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-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,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetoxy-15-[(2R,3S)-3-benzamido-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/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45-,46-,47+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RCINICONZNJXQF-POUKISRJSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 853.33095530 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C47H51NO14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 853.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C 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 2021.05.07 853.33095530 62 11 11 0 0 0 0 0 1 -1