71308311 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 57 53 2 1 51 48 54 55 61 128 1 1 61 55 137 65 145 68 2 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 5.5624 6.4494 8.2234 7.3978 12.2133 5.1006 11.8209 7.67 4.0176 11.6957 10.2814 10.092 3 5 4.5 9.7638 6.5802 7.4236 5.6932 7.38 6.6239 6.493 5.6496 6.0151 6.3978 5.4063 5.6907 8.8978 11.9573 11.2474 8.1798 8.0318 12.9395 12.4721 4.7247 8.8978 13.1987 10.6298 9.7638 10.6298 4.6754 6.0241 4.4659 10.9885 11.765 10.0226 12.6589 10.7991 5.2851 3.5 10.5403 3 3.5 11.138 9.5743 4.5 2 10.3508 5 6 9.3155 6 6.866 6.7071 8.3496 7.1248 7.5416 8.0908 6 6.0573 7.6609 8.0289 5.0785 5.5068 7.93 6.9868 7.2095 5.9431 5.4123 5.0443 5.5232 6.87 4.9144 5.0288 5.8982 5.4286 6.1985 8.1617 11.5147 8.7992 8.1527 7.5604 13.5572 12.9928 13.0697 8.6857 8.2872 13.5497 13.7623 10.8419 11.2404 10.1623 9.3653 11.2404 10.8419 4.9616 4.1254 4.3891 6.5741 6.3104 5.4742 4.3583 11.503 12.2729 13.1007 13.094 12.2172 10.2002 11.5591 5.6407 5.793 4.9295 3.1226 2.88 11.0839 11.7556 11.192 9.1359 4.19 2 1.38 2 9.7519 10.5113 10.9497 6.5728 9.3696 2.38 5.3894 5.788 7.4683 7.1455 7.1455 6.2687 7.9112 6.6864 7.9987 7.9605 7.0845 8.6527 6 6.62 6 4.8634 4.4017 3.4782 -1.3118 -2.6632 3.9764 -3.2235 0.7186 -2.4672 -0.7313 -2.1455 -4.7845 2.0628 0.3307 2.9288 -0.2137 1.4045 1.9418 1.8663 2.9409 0.4055 3.4026 2.8653 -0.3879 -1.3118 -1.1812 -2.0189 0.2863 -1.6778 -2.4044 4.4772 -0.2137 -1.9369 -3.6291 -1.76 1.2863 -2.9192 0.2863 1.7863 1.2863 5.3252 5.7504 -0.7941 -1.4384 -4.3362 -1.1796 -0.9653 -4.0774 -0.2205 -0.5353 -3.1115 0.3307 1.1968 -3.1638 -2.8526 1.1968 0.3307 -5.7504 2.0628 2.0628 -1.8867 1.0628 0.5628 2.7699 -1.6279 -0.4032 1.3 -0.662 0.3307 1.0714 1.369 2.076 1.9472 1.275 2.6546 -0.0972 0.609 3.6889 3.4381 2.7311 -0.0104 -0.605 -0.8037 -1.6731 -1.5587 -2.5808 -2.3745 0.7113 -1.2436 4.5043 5.0966 4.4502 -1.8837 -1.3192 -4.2336 1.8689 1.1786 -3.4302 -2.6608 -0.2963 0.394 2.2613 2.2613 1.1786 1.8689 5.8751 5.6114 4.7752 5.4641 6.3004 6.0367 -0.1835 -4.8981 -4.6918 -1.4003 -0.5235 -0.5302 -3.9169 -3.7854 -0.7284 0.1351 0.2873 -1.0272 1.1968 -3.7814 -3.2178 -2.5461 -3.291 0.6598 0.9507 0.3307 -0.2893 -5.9109 -6.3493 -5.59 1.8255 -1.2691 2.0628 1.1704 0.4802 0.4154 2.3315 3.2083 3.2083 -2.0663 -0.8416 0.8812 1.7572 1.7189 -0.4 -0.2893 0.3307 0.9507 6 6 5 6 6 5 6 6 6 5 6 5 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 2019.01.04 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,16E,18R,19R,21R,23S,24E,26E,28Z,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,16E,18R,19R,21R,23S,24E,26E,28Z,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>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>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,16E,18R,19R,21R,23S,24E,26E,28Z,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,16E,18R,19R,21R,23S,24E,26E,28Z,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,16E,18R,19R,21R,23S,24E,26E,28Z,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-QVXCGEACSA-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 4 0 0 1 -1