71772290 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 15 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 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 2 3 3 4 4 5 5 7 7 8 9 10 11 12 12 13 13 14 14 15 16 16 16 17 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 23 23 24 24 24 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 30 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1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 17 18 19 21 70 1 1 20 3 22 18 75 2 1 22 2 20 23 78 1 1 24 21 26 25 81 2 1 25 4 27 24 82 2 1 28 16 36 32 88 2 1 29 30 33 47 89 1 1 30 5 29 7 44 2 1 34 5 37 45 95 1 1 43 35 50 49 112 2 1 48 12 45 51 118 1 1 53 13 56 52 124 2 1 56 14 59 53 129 2 1 60 59 62 64 136 1 1 63 62 66 67 141 1 1 50 43 123 52 53 57 1 1 51 48 54 55 61 128 3 1 61 55 137 65 68 145 1 1 66 63 146 68 150 65 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 9.0478 8.1818 6.4497 9.3485 13.7893 9.5477 11.9385 10.4367 6.8809 13.7893 11.1913 11.1913 2.4384 2.956 4.2464 12.0573 8.1817 7.3158 9.0478 7.3157 8.1817 8.1818 9.0478 8.8246 8.4824 9.8093 7.6164 11.1913 13.7971 12.9233 6.4498 10.3252 14.6788 13.7893 6.7504 11.1913 14.6749 12.9233 12.0573 12.9233 9.9137 8.5478 5.7845 12.9233 12.9233 12.0573 14.6593 12.0573 5.5256 5.0774 12.0573 4.1114 3.4043 12.9233 11.1913 3.6632 3.8526 11.1913 4.6291 5.1291 10.3252 5.9951 6.8611 4.8703 9.4592 7.7272 6.3612 8.5932 3.2149 7.6448 7.1037 6.7052 9.6584 9.2598 6.7788 7.841 7.5878 8.7187 9.2599 9.6584 9.2231 9.2812 9.7016 10.4199 9.917 8.015 7.2179 10.4551 13.4819 5.8298 6.4498 7.0698 15.2892 14.8901 14.2101 10.9792 10.5807 14.8817 15.2861 13.1354 13.5339 12.4558 11.6588 13.5339 13.1354 8.0109 8.2378 9.0847 9.6037 10.4507 10.2238 6.2229 12.5248 13.3218 14.9734 15.1938 14.3451 12.0573 12.0462 6.1245 5.3652 4.9268 5.2378 3.2439 12.6133 13.4602 13.2333 11.1913 3.8236 4.4515 3.6922 3.2538 10.5713 11.1913 11.8113 5.621 10.3252 2 6.3936 5.5966 7.2996 4.2714 4.7098 5.4691 9.4592 7.5151 5.8242 6.0513 6.8982 8.5932 2.616 3.3753 3.8137 -3.6762 -3.1762 -2.1762 3.0296 -0.4578 -2.8102 0.2159 1.5484 1.5381 1.5422 1.0422 -1.9578 1.8918 -0.0401 1.3321 2.5422 -0.1762 -0.6762 -0.6762 -1.6762 0.8238 -2.1762 -1.6762 1.5899 2.5296 1.4162 3.0296 3.0422 0.5603 0.0422 -3.1762 2.5422 0.0557 -1.4578 2.5296 4.0422 -0.9601 3.0422 4.5422 4.0422 -4.1762 -4.5422 2.7884 1.0422 -1.9578 1.5422 1.0669 -1.4578 3.7543 2.0813 -0.4578 2.3401 1.633 -0.9578 0.0422 0.667 3.306 -2.9578 0.4082 -0.4578 -0.4578 0.0422 -0.4578 -1.4237 0.0422 0.0422 -1.3239 -0.4578 -1.006 0.1338 -0.0936 -0.7839 -0.7838 -0.0936 -1.3662 1.3418 0.646 -2.4862 -2.2588 -1.5685 2.0648 2.2389 0.8056 1.3085 2.0268 3.5045 3.5045 3.4672 1.0942 -3.1762 -3.7962 -3.1762 -0.0527 0.6386 -2.1964 4.6248 3.9345 -1.5446 -0.8563 2.4596 3.1499 5.0172 5.0172 3.9345 4.6248 -4.2322 -5.0791 -4.8522 -4.7131 -4.4862 -3.6392 3.2268 -2.4327 -2.4327 0.5324 1.3811 1.6014 -2.0778 0.8264 3.9148 4.3532 3.5938 1.4824 2.2318 -1.4947 -1.2678 -0.4209 0.6622 0.0682 3.4665 3.9049 3.1455 -2.9578 -3.5778 -2.9578 -0.8352 -1.0778 1.4534 0.5172 0.5172 -0.8962 -1.2632 -2.0226 -1.5842 0.6622 0.6248 -1.0139 -1.8608 -1.6338 -1.0778 -1.1664 -1.6049 -0.8455 6 6 5 6 5 5 6 6 6 5 6 1 6 6 5 5 17 20 22 24 25 28 29 30 34 43 48 51 53 56 60 63 21 3 2 26 82 88 47 7 95 49 12 55 13 14 64 67 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1940 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07E3C020000000000000000000000000000000000003C4880000000000000000000001E08000820000D3CE180060208030007308842A1D21882000000200000080801C800081B141600A12407500007E6009FB00398E8F48E00000000000000004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R,9S,12S,15R,16Z,18R,19R,21R,23S,24E,26Z,30S,32S,35R)-12-[(1R)-2-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxy-cyclohexyl]-1-methyl-ethyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R,9S,12S,15R,16Z,18R,19R,21R,23S,24E,26Z,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (1<I>R</I>,9<I>S</I>,12<I>S</I>,15<I>R</I>,16<I>Z</I>,18<I>R</I>,19<I>R</I>,21<I>R</I>,23<I>S</I>,24<I>E</I>,26<I>Z</I>,30<I>S</I>,32<I>S</I>,35<I>R</I>)-12-[(2<I>R</I>)-1-[(1<I>S</I>,3<I>R</I>,4<I>R</I>)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0<SUP>4,9</SUP>]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R,9S,12S,15R,16Z,18R,19R,21R,23S,24E,26Z,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R,9S,12S,15R,16Z,18R,19R,21R,23S,24E,26Z,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxy-cyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-1,18-bis(oxidanyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R,9S,12S,15R,16Z,18R,19R,21R,23S,24E,26Z,30S,32S,35R)-12-[(1R)-2-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxy-cyclohexyl]-1-methyl-ethyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13-,18-14+,33-19?,37-27-/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BUROJSBIWGDYCN-SGGJEBCMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 989.56294335 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C53H84NO14P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 990.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H]1CC[C@H]2C[C@@H](C(=C/C=C\C=C\[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C\[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OP(=O)(C)C)C)/C)O)OC)C)C)C)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 202 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 989.56294335 69 15 15 0 4 3 1 0 1 -1