10909255 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 15 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 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 3 3 4 5 5 6 6 7 7 8 9 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 21 21 21 21 22 23 23 24 24 25 25 25 26 26 27 27 27 28 28 29 29 29 30 30 30 31 31 32 32 32 33 33 33 34 34 34 35 35 36 36 36 37 37 38 38 39 39 39 40 40 40 41 41 41 42 42 43 43 43 44 45 45 46 46 47 48 49 49 49 50 50 51 51 51 52 52 52 53 53 53 54 54 55 55 55 56 56 57 57 58 58 59 60 60 61 61 62 62 63 63 64 64 64 65 65 66 66 67 67 67 68 68 68 70 70 70 4 8 9 10 22 24 22 28 23 26 93 31 39 35 103 105 106 38 108 47 48 59 60 140 62 142 65 70 44 48 56 59 130 63 67 68 69 22 23 29 30 25 24 71 31 72 26 73 74 27 75 28 34 76 33 77 78 79 80 81 82 83 32 84 35 85 86 37 87 88 89 90 91 36 92 38 40 94 42 95 41 96 97 98 99 100 101 102 43 45 104 44 107 109 110 111 47 46 112 49 50 113 51 114 115 116 52 54 53 55 117 118 119 120 56 121 122 57 123 124 125 126 127 128 58 129 61 131 60 62 132 64 66 63 133 65 134 135 136 137 138 139 69 141 143 144 145 146 147 148 149 150 151 1 1 1 2 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 2 1 1 1 1 1 1 3 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 2 2 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 2 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 22 2 21 3 25 2 1 23 4 21 24 71 1 1 24 2 31 23 72 2 1 26 5 25 27 75 1 1 27 26 34 28 76 2 1 28 3 27 33 77 1 1 31 6 24 32 84 1 1 35 7 36 32 92 2 1 36 35 40 38 94 2 1 38 11 41 36 96 2 1 41 38 43 45 104 1 1 51 48 53 55 117 1 1 60 14 59 62 132 1 1 62 15 60 63 133 1 1 63 19 62 65 134 1 1 37 33 95 42 107 44 2 1 45 41 112 46 49 50 1 1 50 46 52 54 123 57 2 1 57 54 129 58 131 61 2 1 61 58 64 66 69 141 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 19.4062 17.2394 16.1517 18.9995 14.6517 19.9131 20.6175 19.813 20.3198 18.4927 21.322 10.6128 6.4632 5.3406 4.7406 2.7045 11.5639 7.1677 2.9136 21.2948 17.2394 16.6517 18.1905 18.1905 16.1517 15.1517 14.6517 15.1517 17.5485 16.6802 18.9995 18.895 14.6517 13.6517 19.704 19.5995 13.6517 20.4085 20.7221 18.6859 20.304 13.1517 19.3904 12.1517 21.113 21.0084 11.5639 10.6128 20.0949 21.8175 9.8038 22.731 8.8902 21.7129 9.9083 8.0812 22.522 22.4174 6.3587 5.4451 23.2264 4.6361 3.7226 24.14 3.618 23.1219 2 3.0181 22.2084 2.6 18.0935 18.0575 16.7343 16.044 14.5317 14.3417 15.4617 18.1381 17.74 16.9588 17.1943 16.3335 16.1662 19.5011 18.299 18.6232 14.544 15.2343 13.6517 13.0317 13.6517 20.2056 14.0317 19.0979 13.3417 20.4733 20.3576 21.2237 21.0865 18.4338 18.1195 18.9381 21.1191 20.2392 20.4296 20.8214 13.4617 21.8236 19.1382 18.824 19.6426 21.6794 11.7555 19.8427 19.5285 20.3471 9.3022 22.9832 23.2974 22.4788 9.237 8.4443 21.1465 9.2917 9.9731 10.5249 7.7345 8.5272 23.0884 7.1029 21.851 5.9467 4.1345 3.1562 24.3922 24.7064 23.8878 4.2365 3.768 4.7742 23.6235 4.239 2.2522 1.4336 1.7478 2.4015 3.0829 3.6347 3.2166 2.5351 1.9834 6.7063 3.896 3.8389 5.7928 6.437 4.0239 2.4416 7.6198 6.2996 7.113 0.8593 2.6069 -0.3375 2.0583 -0.5186 2.284 1.2979 1.2448 0.2949 -7.6846 5.514 4.705 5.205 4.205 5.571 5.571 4.705 3.8389 6.465 6.343 3.6172 2.6227 2.9729 4.705 2.0349 1.0404 2.9729 0.4526 3.4361 0.6336 -0.542 2.1069 -0.9487 2.1069 -1.1297 -2.1243 2.9159 1.6069 -2.531 -2.712 1.0191 -2.3053 1.4258 -3.7066 0.0246 0.8381 -4.2944 -5.2889 0.657 1.0638 -5.8767 0.476 0.8827 -5.4699 1.8772 -6.8712 0.7017 -0.6996 -7.2779 3.2785 5.8173 3.3654 5.783 6.1816 5.571 5.2419 3.302 6.2735 7.0547 6.6566 6.6897 6.857 5.9963 3.2528 2.7936 2.0654 2.3623 2.7609 5.325 4.705 4.085 1.6704 6.437 1.4048 3.5098 1.0692 2.9346 3.0717 3.9377 1.2 0.3814 0.0672 2.0772 -1.1586 7.6846 6.664 1.57 0.4949 -0.3823 -1.2009 -1.5151 -0.8776 3.5056 -1.9646 -2.7832 -3.0974 0.6547 -2.8717 -2.0531 -1.7389 1.9398 1.8565 -3.9587 -0.0402 -0.592 0.0894 0.3241 0.4074 -4.0422 1.8614 -5.541 1.4282 0.1115 1.1349 -6.0363 -5.2177 -4.9035 1.834 2.4788 2.3104 -7.2356 -0.883 1.268 0.9538 0.1353 -0.7644 -1.3162 -0.6348 3.3433 3.8951 3.2137 8 8 8 8 5 6 5 5 6 6 6 5 6 5 6 8 6 5 6 6 12 12 17 17 22 23 24 26 27 28 31 35 36 38 41 44 51 60 62 63 47 48 44 48 2 4 72 5 34 33 6 7 40 11 43 47 55 14 15 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1930 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 26 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBC02000000000000000000000000000162400000240000000000000000018000001E00100820000F3CE19606228C13C81750B8472D72D486A288202B6220088881FD20181F10168481202F482087F6009F8007FCF4FE0F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,3S,5S,7S,8R,9R)-2-[(1R,3R,4R,5S,6S,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-tetradeca-7,9,11,13-tetraenyl]-9-[(E)-3-[2-[(1R)-3-[[(2R,3R,4R)-4-(dimethylamino)-2,3-dihydroxy-5-methoxy-pentanoyl]amino]-1-methyl-propyl]oxazol-4-yl]allyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,3S,5S,7S,8R,9R)-2-[(1R,3R,4R,5S,6S,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-9-[(E)-3-[2-[(2R)-4-[[(2R,3R,4R)-4-(dimethylamino)-2,3-dihydroxy-5-methoxy-1-oxopentyl]amino]butan-2-yl]-4-oxazolyl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>S</I>,3<I>S</I>,5<I>S</I>,7<I>S</I>,8<I>R</I>,9<I>R</I>)-2-[(1<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>,7<I>E</I>,9<I>E</I>,11<I>E</I>,13<I>Z</I>)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-9-[(<I>E</I>)-3-[2-[(2<I>R</I>)-4-[[(2<I>R</I>,3<I>R</I>,4<I>R</I>)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,3S,5S,7S,8R,9R)-2-[(1R,3R,4R,5S,6S,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-9-[(E)-3-[2-[(2R)-4-[[(2R,3R,4R)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,3S,5S,7S,8R,9R)-2-[(1R,3R,4R,5S,6S,7E,9E,11E,13Z)-14-cyano-1-methoxy-4,6,8,9,13-pentamethyl-3,5-bis(oxidanyl)tetradeca-7,9,11,13-tetraenyl]-9-[(E)-3-[2-[(2R)-4-[[(2R,3R,4R)-4-(dimethylamino)-5-methoxy-2,3-bis(oxidanyl)pentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-4,4,8-trimethyl-7-oxidanyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,3S,5S,7S,8R,9R)-2-[(1R,3R,4R,5S,6S,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-tetradeca-7,9,11,13-tetraenyl]-9-[(E)-3-[2-[(1R)-3-[[(2R,3R,4R)-4-(dimethylamino)-2,3-dihydroxy-5-methoxy-pentanoyl]amino]-1-methyl-propyl]oxazol-4-yl]allyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FKAWLXNLHHIHLA-LIKMAGLISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1008.54360489 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C50H81N4O15P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1009.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(CC2(C(C(C(O2)C(CC(C(C)C(C(C)C=C(C)C(=CC=CC(=CC#N)C)C)O)O)OC)OP(=O)(O)O)(C)C)OC1CC=CC3=COC(=N3)C(C)CCNC(=O)C(C(C(COC)N(C)C)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1[C@H](C[C@]2(C([C@@H]([C@@H](O2)[C@@H](C[C@H]([C@@H](C)[C@H]([C@@H](C)/C=C(\C)/C(=C/C=C/C(=C\C#N)/C)/C)O)O)OC)OP(=O)(O)O)(C)C)O[C@@H]1C/C=C/C3=COC(=N3)[C@H](C)CCNC(=O)[C@@H]([C@@H]([C@@H](COC)N(C)C)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 287 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1008.54360489 70 15 15 0 5 5 0 0 1 -1