44246524 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 11 11 11 12 12 12 12 13 13 13 14 14 14 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 21 22 22 23 23 23 24 24 25 25 26 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 33 34 34 34 35 35 36 36 36 37 38 38 38 39 39 39 40 40 40 41 41 42 42 43 43 44 44 44 45 15 27 14 36 24 69 33 41 41 44 42 92 43 93 45 94 46 95 46 18 25 28 13 17 18 19 15 21 22 15 16 20 47 17 24 48 49 50 23 51 20 52 53 54 55 25 56 57 26 27 26 58 59 29 31 60 61 32 33 30 62 63 38 39 40 34 35 64 65 66 67 37 68 37 35 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 42 87 43 88 45 89 45 46 90 91 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 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 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 13 17 18 19 3 1 13 12 15 21 22 1 1 14 2 15 16 20 3 1 15 1 13 14 47 3 1 16 14 17 24 48 3 1 18 11 12 23 51 1 1 24 3 16 29 31 3 1 41 4 5 42 87 3 1 42 6 41 43 88 1 1 43 7 42 45 89 3 1 44 5 45 46 90 3 1 45 8 43 44 91 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 8.8622 11.1501 9.858 6.8671 5.135 6.8671 5.135 3.403 2.5369 3.403 7.7029 8.5387 8.5387 10.2104 9.3745 9.4161 9.3672 7.7029 9.3745 10.2104 7.7029 7.7029 6.867 9.637 6.771 6.8671 7.7029 8.277 10.6291 7.855 8.6382 6.0312 6.8671 7.9428 7.0362 11.3237 6.0312 11.6211 10.5032 11.47 6.001 6.001 5.135 4.269 4.269 3.403 9.8291 8.8023 9.9871 9.3753 8.5412 9.773 8.976 10.8209 10.4224 7.0927 8.14 6.655 6.2565 6.5249 6.218 8.7151 8.7851 8.4657 8.6083 8.0189 8.668 5.4943 9.4028 8.5605 7.7828 6.681 6.5975 11.9343 11.4314 10.7131 5.4943 11.543 12.2362 11.6992 9.8881 10.4251 11.1182 11.8055 11.9913 11.1344 6.538 6.001 4.5981 4.269 3.732 7.404 5.672 3.403 2 -0.9938 0.895 -1.2873 -2.3773 -2.3773 -4.3773 -5.3773 -4.3773 -2.8773 -1.3773 2.9658 1.5181 0.553 0.553 0.0704 0.6633 1.4771 2.0007 2.0007 1.5181 1.0355 0.0704 1.5181 -0.312 2.6281 0.553 -0.8947 3.7846 -0.4379 4.6912 -0.3601 0.0704 -1.3773 5.6873 5.2653 1.8798 -0.8947 -0.5639 -1.43 0.1033 -2.8773 -3.8773 -4.3773 -2.8773 -3.8773 -2.3773 -0.3513 0.5759 1.4917 2.0971 2.141 2.4756 2.4756 1.4105 2.1007 0.9255 1.4752 2.1007 1.4104 3.1971 2.3479 3.3458 4.1398 4.7984 0.2591 -0.39 -0.9794 0.3804 -1.7082 5.7409 6.2863 5.7734 4.8272 1.7722 2.4904 1.9875 -1.2047 -1.179 -0.642 0.0512 -1.3519 -2.045 -1.5081 -0.418 0.4389 0.6247 -3.1873 -4.4973 -4.6873 -2.2573 -3.5673 -4.0673 -5.6873 -4.9973 -2.5673 3 5 3 3 3 6 8 8 3 8 8 8 8 3 6 3 3 6 12 13 14 15 16 18 22 22 24 26 27 32 33 41 42 43 44 45 19 21 16 1 17 51 26 27 3 32 33 37 37 4 6 7 46 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1240 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07E3C000000000000000000000018000001200000003C68C1830000160048F10000001E00000800000F7CF19807320E83000600880220D208020208002020000888014E88881D363684B11FA67822A5E0118FA807FAFCFF4FA000010000184000D000068000348000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,5R)-6-[[(2S,6R)-5-(cyclopropylmethyl)-16-(1-hydroxy-1,2,2-trimethyl-propyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,5R)-6-[[(2S,6R)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]eicosa-8(20),9,11-trien-11-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>S</I>,5<I>R</I>)-6-[[(2<I>S</I>,6<I>R</I>)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.1<SUP>2,8</SUP>.0<SUP>1,6</SUP>.0<SUP>2,14</SUP>.0<SUP>12,20</SUP>]icosa-8(20),9,11-trien-11-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,5R)-6-[[(2S,6R)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,5R)-6-[[(2S,6R)-5-(cyclopropylmethyl)-16-(3,3-dimethyl-2-oxidanyl-butan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,5R)-6-[[(2S,6R)-5-(cyclopropylmethyl)-16-(1-hydroxy-1,2,2-trimethyl-propyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]eicosa-8(20),9,11-trien-11-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C35H49NO10/c1-31(2,3)32(4,42)20-15-33-10-11-35(20,43-5)30-34(33)12-13-36(16-17-6-7-17)21(33)14-18-8-9-19(26(46-30)22(18)34)44-29-25(39)23(37)24(38)27(45-29)28(40)41/h8-9,17,20-21,23-25,27,29-30,37-39,42H,6-7,10-16H2,1-5H3,(H,40,41)/t20?,21-,23?,24+,25-,27?,29?,30?,32?,33?,34+,35?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CZULHKGIAJASAA-WJVLGYIRSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 643.33564676 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C35H49NO10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 643.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)OC7C(C(C(C(O7)C(=O)O)O)O)O)O4)CC8CC8)OC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C(C)(C1CC23CCC1(C4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OC7[C@@H](C([C@@H](C(O7)C(=O)O)O)O)O)O4)CC8CC8)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 158 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 643.33564676 46 12 4 8 0 0 0 0 1 -1