9855304 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 16 16 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 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 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 13 14 15 15 16 17 17 18 19 19 20 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 28 28 29 29 29 30 30 31 31 32 32 33 33 34 34 35 35 35 36 36 37 38 38 38 39 39 40 40 40 41 42 42 43 44 44 44 45 45 45 46 46 46 47 48 49 49 49 50 51 52 52 53 53 54 54 54 55 55 56 56 57 57 58 58 59 59 60 61 61 62 62 63 63 64 65 65 66 66 67 67 68 69 69 70 70 71 71 72 72 73 74 74 74 75 75 75 76 76 76 77 77 78 78 78 79 79 79 80 80 81 81 81 82 82 82 83 83 83 84 84 86 86 86 87 87 88 88 88 89 89 90 90 91 91 93 93 94 94 95 96 96 96 97 97 97 98 98 98 99 99 99 84 180 21 22 89 96 30 36 28 47 31 48 32 121 33 122 41 50 37 42 51 47 48 50 51 53 138 64 77 82 85 92 97 92 57 64 140 74 79 157 80 172 173 85 86 175 28 29 31 100 30 36 33 37 40 34 101 32 102 35 38 34 103 104 105 39 44 45 106 107 41 42 108 109 41 43 110 111 112 113 43 114 46 115 116 117 118 119 120 123 124 125 49 52 126 127 128 54 53 55 56 57 129 130 131 132 58 133 59 134 61 135 60 136 60 137 139 62 63 65 141 66 142 67 68 143 68 144 69 70 145 71 146 72 147 73 148 73 149 150 75 77 151 76 78 152 81 153 154 155 156 158 159 160 80 161 162 84 163 164 165 166 83 85 167 87 168 169 170 171 88 92 174 90 91 89 176 177 178 179 93 181 94 182 95 183 95 184 185 186 187 188 98 99 189 190 191 192 193 194 195 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 2 1 1 2 1 1 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 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 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27 28 31 29 100 2 1 28 4 30 27 36 2 1 29 27 33 37 40 1 1 30 3 28 34 101 1 1 31 5 27 32 102 1 1 32 6 35 31 38 2 1 33 7 34 29 103 2 1 41 8 37 39 113 1 1 42 10 38 43 114 1 1 53 15 51 57 129 1 1 57 23 61 53 135 2 1 74 24 75 77 151 1 1 75 74 78 76 152 2 1 80 25 84 79 163 2 1 82 17 83 85 167 1 1 86 26 88 92 174 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 19.1068 12.1786 3.1483 4.3178 5.0057 5.4821 0.4962 1.5446 0.869 5.5875 5.6038 6.4245 2.7693 4.3628 7.0017 5.2593 13.9106 12.1786 14.7767 15.6427 12.6786 11.6786 4.811 16.5087 19.1068 13.9106 3.1755 3.3274 2.2517 2.5059 4.0994 4.4821 1.4156 1.5436 4.0994 3.9766 1.869 5.1552 3.1755 1.3278 2.2517 4.8804 3.9172 4.3971 5.2102 3.6897 4.6259 6.0019 3.956 1.8034 5.3287 6.5755 6.0358 1.0963 7.5717 6.153 5.777 8.1453 6.7266 7.7228 6.4841 6.2253 7.45 4.5522 6.9324 8.1571 3.5863 7.8983 2.8792 3.3275 1.9133 2.3616 1.6545 15.6427 15.6427 16.5087 14.7767 14.7767 17.3747 18.2408 16.5087 13.0446 12.1786 18.2408 13.0446 13.9106 12.1786 13.0446 13.0446 13.0446 11.3126 14.7767 13.0446 11.3126 12.1786 11.3126 15.6427 15.6427 16.5087 3.9608 1.9897 4.6773 0.9201 0.9243 1.4078 4.3585 4.4645 5.5297 5.7099 1.565 0.755 1.0905 1.6436 4.7248 4.9959 4.5575 3.7982 5.3707 5.8091 5.0498 5.7921 0 4.2935 3.5487 3.086 3.4956 3.5406 4.4163 6.4742 1.5347 0.6579 0.6579 7.8337 5.5353 5.3386 8.763 6.4646 7.1622 8.0784 4.3726 5.6264 7.6105 6.7719 8.756 8.3367 3.0397 3.7659 1.4749 2.2011 1.0556 16.1796 15.1058 17.1193 16.7208 15.1752 14.3781 16.5087 14.4667 14.2397 15.0867 16.9762 17.7733 18.7777 15.8887 16.5087 17.1287 13.0446 11.9665 11.568 18.0287 17.6302 19.6437 19.1068 14.4476 14.4476 12.434 12.8326 13.6552 13.2567 19.1068 13.5816 10.7756 13.5816 10.7756 12.1786 11.6226 10.7756 11.0026 15.1058 16.2627 15.6427 15.0227 16.1987 17.0457 16.8187 6.862 9.862 0.5574 2.167 3.0194 4.3659 3.214 5.9969 4.3659 6.7778 1.0067 4.0128 7.2216 8.0026 8.192 11.3487 4.862 6.862 9.362 7.862 10.728 8.996 9.6756 5.362 4.862 6.862 3.0593 2.0288 3.442 1.3884 3.442 4.3659 2.8207 1.787 5.2898 1.2032 4.3659 5.1076 5.6724 3.8247 5.2898 6.0707 6.3456 6.4006 5.5874 7.3193 1.2156 3.1065 0.4731 6.9628 7.7438 2.2874 8.4509 7.6699 2.3746 1.381 9.4168 1.5555 0.5619 0.6492 10.1239 11.0898 9.8651 10.6415 11.7969 10.5722 10.9004 11.5381 10.1933 11.8663 10.4521 12.1251 11.418 4.862 3.862 3.362 5.362 3.362 4.862 5.362 2.362 5.362 4.862 6.362 6.362 7.862 3.862 8.362 9.362 3.362 3.362 8.362 2.362 2.362 1.862 10.362 9.862 10.862 9.362 2.734 0.7131 3.6667 2.448 1.8172 1.182 0.7148 1.5857 4.6134 5.3846 4.3975 4.0619 3.2519 5.1688 6.6709 6.2401 6.9994 6.561 4.9885 5.7479 6.1863 4.9028 2.8423 7.4604 7.9231 7.1783 0.8885 0.0128 0.0578 8.8893 8.1083 8.1083 7.2315 2.9365 1.327 8.9784 1.6096 0 7.5932 0.1413 9.2372 11.2503 9.2662 12.3958 10.4117 11.9765 9.5944 12.3047 10.0137 12.724 11.5785 4.552 4.172 3.2543 3.9446 5.8369 5.8369 5.982 3.8989 3.052 2.8251 4.387 4.387 5.672 2.362 1.742 2.362 4.742 5.4446 4.7543 6.9446 6.2543 5.172 4.242 7.552 6.552 8.4696 7.7794 9.2543 9.9446 7.482 3.672 3.672 2.052 2.052 1.242 10.8989 10.672 9.8251 10.172 10.862 11.482 10.862 8.8251 9.052 9.8989 5 5 6 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 5 6 6 5 5 8 8 8 8 8 8 27 28 29 30 31 32 33 41 42 52 52 53 55 56 57 58 59 61 61 62 63 65 66 67 67 69 70 71 72 74 75 80 82 86 87 87 90 91 93 94 100 4 40 101 5 6 7 8 10 55 56 15 58 59 23 60 60 62 63 65 66 68 68 69 70 71 72 73 73 24 78 25 17 26 90 91 93 94 95 95 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2560 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 23 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 33 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FBE006000000000000000000000004800000000003060C18300001A2000815400001E04100800000F7CE5D806B20882C0060E8802A1D21872C20000240010088881C80CC80B763EA0B53D97710867F6019BA987DAECFCCF80000000000000004200061000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S,2S,3R,4S,7R,9S,10S,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;isopropyl (2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanyl-propyl]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester;benzoic acid [(1S,2S,3R,4S,7R,9S,10S,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 2021.10.14 [(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>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;propan-2-yl (2<I>S</I>)-2-[[(2<I>S</I>)-2-[(2<I>S</I>,3<I>S</I>)-2-[[(2<I>R</I>)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S,2S,3R,4S,7R,9S,10S,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;propan-2-yl (2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S,2S,3R,4S,7R,9S,10S,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;propan-2-yl (2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-azanyl-3-sulfanyl-propyl]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-mercapto-propyl]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-mesyl-butyric acid isopropyl ester;benzoic acid [(1S,2S,3R,4S,7R,9S,10S,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 2021.10.14 InChI=1S/C47H51NO14.C26H45N3O6S2/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;1-6-19(4)23(28-15-21(27)17-36)16-34-24(14-20-10-8-7-9-11-20)25(30)29-22(12-13-37(5,32)33)26(31)35-18(2)3/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54);7-11,18-19,21-24,28,36H,6,12-17,27H2,1-5H3,(H,29,30)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+;19-,21+,22-,23+,24-/m00/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ANGQRUNKHRDKAQ-GWJKSZJVSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1412.60593381 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C73H96N4O20S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1413.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCS(=O)(=O)C)C(=O)OC(C)C)NCC(CS)N.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 2021.10.14 CC[C@H](C)[C@@H](CO[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)OC(C)C)NC[C@H](CS)N.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 2021.10.14 368 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1412.60593381 99 16 16 0 0 0 0 0 2 -1