12560 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 29 30 30 31 31 31 31 32 32 32 33 33 33 34 34 35 37 37 38 38 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 15 22 18 23 17 79 22 37 23 34 38 39 24 51 26 103 30 104 32 105 35 106 36 39 28 48 49 16 17 52 18 25 53 19 29 20 54 21 55 56 39 40 57 36 41 58 26 59 27 60 27 30 42 61 62 63 28 64 65 66 33 67 68 69 70 34 71 35 36 43 72 35 38 44 37 73 74 46 75 76 47 77 45 78 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 50 95 96 97 98 99 100 101 102 107 108 109 110 111 112 113 114 115 116 117 118 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 1 17 16 52 2 1 16 15 25 18 53 2 1 17 3 15 19 29 1 1 18 2 16 20 54 1 1 20 18 40 39 57 2 1 21 19 41 36 58 2 1 22 1 26 4 59 2 1 23 2 27 5 60 2 1 24 7 30 27 42 2 1 26 8 22 28 64 1 1 28 14 33 26 67 2 1 30 9 34 24 71 2 1 31 35 43 36 72 2 1 32 10 35 38 44 1 1 34 5 46 30 75 2 1 35 11 32 31 76 2 1 37 4 33 47 77 1 1 38 6 32 45 78 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 5.4641 7.1962 3.6322 3.732 8.9282 8.9282 9.4282 5.4641 10.6603 8.321 7.839 4.5981 7.1962 3.732 5.4641 6.3301 4.5981 7.1962 4.5981 8.0622 5.4641 4.5981 8.0622 8.9282 6.3301 4.5981 8.0622 3.732 3.891 9.7942 6.3301 8.0622 2.866 9.7942 7.1962 5.4641 2.866 8.9282 8.0622 8.9282 5.4641 8.4282 6.3301 7.4886 9.7942 10.6603 2 2.866 4.5981 10.6603 8.9282 6.001 6.8671 7.7331 4.386 3.9875 8.5991 6.0841 4.5981 7.5252 6.9501 6.3301 5.7101 4.5981 7.4516 7.8501 3.1951 3.4526 3.4526 4.3294 9.7942 6.8671 2.2554 2.654 9.7942 6.7976 2.866 9.4651 3.4717 8.6182 9.4651 9.2382 4.8441 5.4641 6.0841 7.8913 8.1182 8.9651 6.9501 6.3301 5.7101 7.9965 7.133 6.9807 10.1928 9.3957 10.9703 11.1972 10.3503 2.31 1.4631 1.69 6.001 11.1972 8.9199 8.3139 2.556 2.3291 3.176 4.2881 5.135 4.9081 10.3503 11.1972 10.9703 8.3913 8.6182 9.4651 -0.9472 -0.9472 0.8117 -0.9472 -0.9472 2.0528 -3.8132 -2.9472 -2.9472 4.5188 2.2868 3.5528 2.0528 -3.9472 0.0528 0.5528 0.5528 0.0528 1.5528 0.5528 2.0528 -1.4472 -1.4472 -2.9472 1.5528 -2.4472 -2.4472 -2.9472 -0.1543 -2.4472 3.5528 3.5528 -2.4472 -1.4472 3.0528 3.0528 -1.4472 3.0528 1.5528 0.0528 1.0528 -3.8132 4.5528 4.372 3.5528 -0.9472 -0.9472 -4.4472 -4.4472 3.0528 -4.6792 -0.2572 0.8628 -0.2572 2.1354 1.4452 0.8628 2.0528 -0.8272 -1.7572 1.5528 2.1728 1.5528 -3.0672 -2.3395 -3.0298 -3.2572 0.2841 -0.5927 -0.5927 -3.0672 3.8628 -2.3395 -3.0298 -0.8272 2.5779 -0.8272 2.7428 1.4105 -0.4841 -0.2572 0.5898 1.0528 0.4328 1.0528 -3.5032 -4.3501 -4.1232 4.5528 5.1728 4.5528 4.7276 4.8799 4.0164 4.0278 4.0278 -1.4841 -0.6372 -0.4102 -0.4102 -0.6372 -1.4841 -2.6372 -2.6372 4.6792 2.6853 -3.9102 -4.7572 -4.9841 -4.9841 -4.7572 -3.9102 2.5159 2.7428 3.5898 -4.3692 -5.2162 -4.9892 5 5 6 5 6 6 5 6 6 6 5 6 6 6 5 6 5 5 15 16 17 18 20 21 22 23 24 26 28 30 31 32 34 35 37 38 1 25 3 2 40 41 1 2 7 8 14 9 43 10 46 11 47 45 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1180 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07E3C00000000000000000000000000000000000000244800000000000000000000001E00000800000D7CF18007020803000600080080900800000000000000000001080000131016008000264000072000170001CAECFCCE00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-14-ethyl-7,12,13-trihydroxy-4-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>,7<I>R</I>,9<I>R</I>,11<I>R</I>,12<I>R</I>,13<I>S</I>,14<I>R</I>)-6-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,6<I>R</I>)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-14-ethyl-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7,12,13-tris(oxidanyl)-1-oxacyclotetradecane-2,10-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ULGZDMOVFRHVEP-RWJQBGPGSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 733.46124119 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C37H67NO13 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 733.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 194 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 733.46124119 51 18 18 0 0 0 0 0 1 -1