70789203 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 23 24 24 24 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 31 31 32 32 32 33 33 33 34 36 36 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 52 52 52 15 22 18 25 17 46 22 37 25 36 38 39 26 52 27 106 30 107 32 108 34 109 35 39 28 49 50 16 17 53 18 23 54 19 24 20 55 21 56 57 39 40 58 35 41 59 27 60 61 62 63 64 65 66 29 67 29 30 42 28 68 33 69 70 71 36 72 34 35 43 73 34 38 44 37 74 75 76 47 77 48 78 45 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 51 95 96 97 98 99 100 101 102 103 104 105 110 111 112 113 114 115 116 117 118 119 120 121 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 1 1 1 15 1 17 16 53 2 1 16 15 23 18 54 2 1 17 3 15 19 24 1 1 18 2 16 20 55 1 1 20 18 40 39 58 2 1 21 19 41 35 59 2 1 22 1 27 4 60 2 1 25 2 5 29 67 1 1 26 7 29 30 42 1 1 27 8 22 28 68 1 1 28 14 33 27 69 2 1 30 9 26 36 72 1 1 31 34 43 35 73 2 1 32 10 34 38 44 1 1 34 11 32 31 76 2 1 36 5 30 47 77 1 1 37 4 33 48 78 1 1 38 6 32 45 79 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 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 6.3301 3.891 8.0622 8.9282 4.5981 3.732 8.0622 9.7942 6.3301 8.0622 2.866 7.1962 5.4641 9.7942 2.866 8.9282 8.0622 8.9282 5.4641 8.4282 6.3301 7.4886 9.7942 3.3733 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 6.9501 6.3301 5.7101 3.4526 3.4526 4.3294 7.5252 4.5981 3.1951 7.4516 7.8501 9.7942 6.8671 2.2554 2.654 6.7976 9.7942 2.866 9.4651 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 3.9722 3.2128 2.7745 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 1.5528 -0.1543 -1.4472 -2.9472 -2.4472 -2.9472 -2.4472 -2.4472 3.5528 3.5528 -2.4472 3.0528 3.0528 -1.4472 -1.4472 3.0528 1.5528 0.0528 1.0528 -3.8132 4.5528 4.372 3.5528 1.7776 -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 1.5528 2.1728 1.5528 0.2841 -0.5927 -0.5927 -1.7572 -3.0672 -3.2572 -2.3395 -3.0298 -3.0672 3.8628 -2.3395 -3.0298 2.5779 -0.8272 -0.8272 2.7428 -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 1.9381 2.3764 1.6171 -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 5 5 6 5 5 6 6 6 6 5 5 15 16 17 18 20 21 22 25 26 27 28 30 31 32 34 36 37 38 1 23 3 2 40 41 1 2 7 8 14 9 43 10 11 47 48 45 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1190 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 4 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 00000371F07E3C00000000000000000000000000000000000000244800000000000000000000001E00000800000D7CF18007020803000600080080900800000000000000000001080000131016008000264000072000170001CAECFCCE00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (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-12,13-dihydroxy-4-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (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-12,13-dihydroxy-4-[[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (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-12,13-dihydroxy-4-[(2<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (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-12,13-dihydroxy-4-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (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-7-methoxy-4-[(2S,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-12,13-bis(oxidanyl)-1-oxacyclotetradecane-2,10-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (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-12,13-dihydroxy-4-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24-,25+,26-,27-,29-,30+,31-,32-,33-,35+,36+,37-,38-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AGOYDEPGAOXOCK-FEXCRMSXSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 747.47689126 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C38H69NO13 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 748.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 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)OC)C)C)O)(C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 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)OC)C)C)O)(C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 183 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 747.47689126 52 18 18 0 0 0 0 0 1 -1