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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 4.461 12.2113 5.4745 7.5742 8.1036 10.5134 12.3087 6.4493 10.6321 12.583 6.9152 9.1473 10.313 9.3471 12.2185 5.5833 11.3794 6.7081 8.7813 7.9152 10.0542 5.135 8.1224 5.7236 2.5369 5.8421 5.007 10.5133 4.235 4.5904 10.7225 11.7113 12.1164 7.0492 6.0833 6.7081 9.6473 11.3794 11.0201 7.1798 8.7813 6.001 6.7081 7.6741 9.6473 7.9152 8.3812 11.586 6.3864 9.3471 9.6473 6.5169 5.8809 11.155 4.269 6.1397 6.588 5.4326 6.3292 10.2901 7.0363 8.3812 6.7775 7.6741 7.4846 4.915 3.403 5.6914 7.9329 7.2258 4.4667 9.9481 11.2749 4.9843 10.5909 11.9177 11.5757 5.8633 5.4445 9.8263 3.6825 3.8972 4.6862 3.9914 10.7234 10.1061 11.3738 12.4818 12.6529 7.8116 10.7257 7.6716 9.5174 5.6236 7.281 7.1466 8.2443 8.2253 8.1819 7.412 3.8419 9.8593 8.8196 11.8533 5.7951 6.1001 9.8937 12.8313 5.135 9.0484 7.1082 6.8032 5.7204 7.5235 10.5955 10.8877 11.7144 8.1846 4.6675 3.8704 6.4954 6.7016 6.9436 7.1499 5.8505 5.2722 5.9736 5.7673 11.0306 7.3919 7.5982 12.9339 6.4219 6.2156 7.3184 7.1122 5.0755 4.3161 4.7545 7.8402 8.0465 3.0044 3.8015 6.0471 6.2534 8.2885 8.4948 6.8702 6.6639 9.1473 4.6272 3.8678 4.3062 5.8045 5.1508 9.3375 11.4869 4.5459 4.5459 5.4228 2 2.5369 10.3788 12.5283 12.0064 3.6899 6.0986 7.6922 5.0669 8.5318 3.1578 3.0269 1.1868 5.8313 0.7683 5.6577 7.5237 2.222 -0.4863 9.7218 6.0328 3.6577 3.5669 4.1577 6.6577 1.2561 2.3599 0.7385 10.3581 2.8598 5.0669 4.5276 4.1577 5.1539 6.0823 5.1295 5.2325 4.3247 7.1577 6.8988 4.5669 3.6577 2.6577 1.5149 8.1491 5.1577 2.8598 2.1527 2.4115 5.6577 5.6577 1.7044 0.6904 8.7579 1.9632 6.6577 9.7493 -7.6267 -0.2119 2.8598 -8.5926 -6.9196 -9.2997 -5.9537 7.4237 -5.2466 -0.2275 -4.2806 -0.9346 -3.5735 -7.3679 2.3598 -10.2657 -1.9005 -2.6076 -9.0409 8.3634 7.25 -10.9728 9.1294 8.0161 8.9558 4.2172 4.0883 4.6582 5.4352 4.634 6.6948 6.2419 5.7495 5.1955 5.7526 3.8239 4.6355 7.5336 0.7175 7.7717 4.7327 3.3517 3.3296 1.7143 3.8477 7.1946 2.7671 2.9734 3.7234 5.075 1.266 1.2499 8.9443 8.2079 0.6572 6.0986 1.7398 6.4972 9.5629 10.2993 -7.0278 0.578 0.0554 -0.7713 -0.4791 9.1465 3.3347 3.3347 -9.1005 -8.3306 -7.4275 -6.6576 1.0263 -8.7009 -5.4458 -6.2157 6.3062 -5.7544 -4.9845 0.2571 -3.7728 -4.5427 -0.4267 -1.1966 -6.769 -7.2074 -7.9668 -4.0814 -3.3115 1.8848 1.8848 -10.7735 -10.0036 -2.4084 -1.6385 -2.0997 -2.8696 8.1437 -8.442 -8.8804 -9.6398 10.9728 10.1208 8.4711 6.6674 -10.5344 -11.4112 -11.4112 2.5498 3.4798 9.712 7.9084 10.3044 5 5 5 5 5 5 5 5 5 5 5 5 6 5 3 3 8 8 8 8 8 8 26 27 28 32 34 39 40 41 42 43 45 47 48 51 53 58 60 60 72 73 75 76 78 1 80 2 90 91 5 93 22 8 9 23 10 12 66 71 72 73 75 76 77 77 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1900 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 23 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFC00000000000000000000000000000162C00000300000000000000000010000001E00100800000D3CE19806330683C002008802215210000200002020000888818E08888B76368291329470002EF713999807BAE9E48E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxy-propyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyl-tetradecanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(3<I>S</I>,6<I>S</I>,9<I>S</I>,11<I>R</I>,15<I>S</I>,18<I>S</I>,20<I>R</I>,21<I>S</I>,24<I>S</I>,25<I>S</I>)-21-(2-aminoethylamino)-3-[(1<I>R</I>)-3-amino-1-hydroxypropyl]-6-[(1<I>S</I>,2<I>S</I>)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1<I>R</I>)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.0<SUP>9,13</SUP>]heptacosan-18-yl]-10,12-dimethyltetradecanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-azanylethylamino)-3-[(1R)-3-azanyl-1-oxidanyl-propyl]-6-[(1S,2S)-2-(4-hydroxyphenyl)-1,2-bis(oxidanyl)ethyl]-11,20,25-tris(oxidanyl)-15-[(1R)-1-oxidanylethyl]-2,5,8,14,17,23-hexakis(oxidanylidene)-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyl-tetradecanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxy-propyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaketo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyl-myristamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JYIKNQVWKBUSNH-OGZDCFRISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1092.64306214 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C52H88N10O15 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1093.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)NCCN)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 412 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1092.64306214 77 16 14 2 0 0 0 0 1 -1