59502331 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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7.6437 8.2865 10.1658 9.0811 13.5434 6.8777 11.6916 10.2055 6.2526 13.0194 10.8113 11.6377 2.31 4.941 3.1511 11.8113 8.8075 9.5734 7.8678 9.3998 8.9811 8.4602 7.6941 8.2151 8.2151 7.3491 7.3491 10.9453 13.5512 12.6774 9.9922 10.0793 6.3831 14.4329 13.5434 10.9453 14.4289 12.6774 11.8113 12.6774 8.4098 7.0009 5.5171 12.6774 12.6774 11.8113 14.188 11.8113 5.2583 5.0171 10.9453 4.0171 3.31 10.9453 10.0793 4.0171 3.6344 10.698 4.0171 4.8831 9.2133 5.7492 6.6152 4.8831 8.3472 6.6152 7.1152 5.7343 7.4812 9.3901 10.156 9.8834 7.7601 7.2478 9.9824 9.5637 9.2911 8.9351 7.1115 7.3841 7.6782 8.752 7.0391 6.8121 7.6591 7.7875 7.0391 10.2092 13.1481 9.3816 9.8845 10.6028 15.0433 14.6442 13.9641 10.7333 10.3347 14.6357 15.0402 12.8894 13.2879 12.2099 11.4128 13.2879 12.8894 8.0113 8.8848 8.8084 6.526 6.6024 7.4759 6.009 12.2788 13.0759 14.666 14.5829 13.71 12.3192 11.2144 5.8572 5.0978 4.6594 5.3271 3.0727 10.3253 10.9453 11.5653 10.1869 4.5326 4.2072 3.3972 3.0616 10.91 10.1154 10.4859 4.3462 9.2133 2 6.1477 5.3506 7.2141 4.2631 4.8831 5.5031 8.3472 6.0782 7.6521 7.4252 6.5782 7.1713 5.3569 6.2262 6.1118 -3.7715 -3.0055 -2.3214 3.0766 -0.4625 -3.1287 0.2056 1.5455 1.8263 1.9772 1.5375 -0.4777 1.7446 1.4202 -0.4625 2.5375 -0.051 -0.6938 -0.3931 -1.6786 0.9338 -2.0206 -1.3779 1.5766 2.5766 1.0766 3.0766 3.0375 0.5556 0.0375 -3.3062 2.5375 2.8177 0.051 -1.4625 4.0375 -0.9648 3.0375 4.5375 4.0375 -4.4143 -4.5375 3.3177 1.0375 -1.9625 1.5375 1.3265 -1.4625 4.2837 2.4517 -1.9625 2.4517 1.7446 -2.9625 -1.4625 1.0375 3.3756 -0.1357 0.0375 -0.4625 -1.9625 0.0375 -0.4625 -1.4625 -1.4625 -1.4625 0.4035 0.8114 -1.9625 0.161 -0.9059 -0.1569 0.2175 -0.3931 -1.4666 0.7217 1.4707 -2.4192 -1.1658 -1.9148 1.8866 2.2666 1.6135 0.7666 0.5396 3.515 3.6135 3.4625 1.0266 -3.1986 -3.9168 -3.4139 -0.0574 0.6339 -2.2011 4.6201 3.9298 -1.5493 -0.861 2.4549 3.1452 5.0124 5.0124 3.9298 4.6201 -4.8892 -4.8128 -3.9393 -4.139 -5.0124 -4.936 3.6952 -2.4374 -2.4374 0.9317 1.8045 1.7214 -1.1069 0.6012 4.4441 4.8825 4.1232 1.9148 2.3174 -2.9625 -3.5825 -2.9625 -0.8519 0.6931 3.6129 3.9484 3.1383 0.4469 0.0764 -0.7183 -0.7725 -2.5825 2.2816 0.5125 0.5125 -0.623 -1.4625 -2.0825 -1.4625 -0.8425 -1.7725 0.0935 0.9405 0.7135 -2.4995 0.3195 0.434 1.3033 3 5 3 6 3 5 6 6 6 5 5 6 5 5 6 17 20 22 24 25 28 29 30 35 43 48 53 56 60 63 21 3 2 26 27 88 47 7 95 49 12 13 14 64 67 0 Compound Canonicalized 5 2012.05.21 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,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(1S)-2-[(3R)-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,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2S)-1-[(3R)-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>,15<I>R</I>,16<I>E</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>S</I>)-1-[(3<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,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2S)-1-[(3R)-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,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2S)-1-[(3R)-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,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(1S)-2-[(3R)-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-KTJSFUKZSA-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)CC(OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@@H](C)CC4CCC([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 12 3 4 4 0 0 1 -1