57495783 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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7.7212 8.3638 10.2431 9.0577 13.5632 8.4876 11.7114 10.3013 6.2292 13.0392 10.9651 11.6575 2.5369 2.5369 4.269 11.8312 8.8842 9.6504 7.9447 9.4769 9.0577 8.5373 7.7712 8.1917 8.1917 7.3257 7.3257 10.9651 13.571 12.6972 10.0697 10.0991 14.4527 13.5632 6.3598 10.9651 14.4488 12.6972 11.8312 12.6972 6.955 7.0787 5.4937 12.6972 12.6972 11.8312 14.2079 11.8312 5.6243 4.5278 10.9651 4.269 3.403 10.9651 10.0991 3.403 5.2604 10.7178 4.269 5.135 9.2331 5.635 6.635 5.8421 8.3671 6.635 7.3421 2.5369 7.501 8.4092 10.2331 9.9603 7.8368 7.3247 9.3694 9.6517 9.3033 7.9547 7.1886 7.4613 7.6548 8.9278 7.0157 6.7888 7.6357 7.7641 7.0157 10.229 13.1679 9.4591 9.9621 10.6803 15.0631 14.664 13.984 10.7531 10.3546 14.6556 15.06 12.9092 13.3078 12.2297 11.4326 13.3078 12.9092 7.3534 6.48 6.5567 6.6036 6.6803 7.5538 6.0498 12.2987 13.0957 14.6859 14.6027 13.7299 12.339 11.8155 6.239 5.7052 5.0096 4.0894 3.403 10.3451 10.9651 11.5851 10.3112 3.403 5.1795 5.8751 5.3414 10.9299 10.1352 10.5058 4.7576 9.2331 2 5.0524 5.7427 7.2078 6.2805 6.2805 5.4037 8.4747 6.0981 7.7805 7.7805 6.9037 7.1911 1.9169 2.5369 3.1569 -3.7948 -3.0287 -2.3443 2.9106 -0.439 -4.4374 0.2291 1.5817 1.6604 2.0007 1.061 -0.4541 1.9271 -0.0729 -1.0729 2.561 -0.0742 -0.7168 -0.4164 -1.7017 0.9106 -2.0439 -1.4013 1.4106 2.4106 0.9106 2.9106 3.061 0.5791 0.0611 -3.3292 2.561 0.0746 -1.439 2.6518 4.061 -0.9412 3.061 4.561 4.061 -3.1523 -4.561 3.1518 1.061 -1.939 1.561 1.3501 -1.439 4.1433 2.893 -1.939 1.9271 1.4271 -2.939 -1.439 0.4271 1.7966 -0.1121 -0.0729 0.4271 -1.939 -0.439 -0.439 1.1342 -1.439 -1.439 0.2682 -1.0729 -1.939 0.3243 -0.9288 -0.1799 0.1941 -0.4165 -2.3123 0.7329 1.4799 -2.256 -1.1893 -1.9382 1.7206 1.9856 1.4476 0.6006 0.3737 3.349 3.4476 3.486 1.0502 -3.2216 -3.9398 -3.4367 -0.0339 0.6575 -2.1775 4.6437 3.9534 -1.5257 -0.8375 2.4784 3.1687 5.036 5.036 3.9534 4.6437 -2.6772 -2.7539 -3.6274 -4.1627 -5.0361 -4.9594 3.426 -2.4139 -2.4139 0.9552 1.8281 1.7449 -1.0833 0.8402 4.0623 4.758 4.2242 3.3314 2.0471 -2.939 -3.559 -2.939 -0.8563 -0.1929 1.1818 1.7156 2.4112 0.4705 0.0999 -0.6947 0.919 -2.559 1.6171 -0.651 -1.0495 -0.6762 0.6958 1.5726 1.5726 -0.8284 -1.749 -0.1702 0.7066 0.7066 -2.4759 -1.0729 -1.6929 -1.0729 5 5 6 5 5 5 6 6 6 5 5 6 6 6 6 17 20 22 24 25 28 29 30 34 43 48 53 56 60 63 21 3 2 26 82 88 47 7 95 49 12 13 14 64 67 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1940 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07E3C020000000000000000000000000000000000003C4880000000000000000000001E08000820000D3CE180060208030007308842A1D21882000000200000080801C800081B141600A12407500007E6009FB00398E8F48E00000000000000004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,12S,15R,16Z,18R,19R,21R,23S,24E,26E,28E,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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,12S,15R,16Z,18R,19R,21R,23S,24E,26E,28E,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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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>E</I>,28<I>E</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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,12S,15R,16Z,18R,19R,21R,23S,24E,26E,28E,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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,12S,15R,16Z,18R,19R,21R,23S,24E,26E,28E,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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,12S,15R,16Z,18R,19R,21R,23S,24E,26E,28E,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 1.0.6 InChI iupac.org 2021.05.07 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 1.0.6 InChI iupac.org 2021.05.07 BUROJSBIWGDYCN-LWCFFJEVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 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 2021.05.07 C53H84NO14P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 990.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 202 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 989.56294335 69 15 15 0 4 4 0 0 1 -1