3002190 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 8 8 8 8 8 8 8 8 8 8 7 7 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 21 23 23 24 24 25 25 25 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 33 33 33 34 34 34 35 35 36 36 37 38 38 38 39 39 39 40 40 40 42 42 42 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 49 49 49 50 50 50 51 51 52 53 54 54 55 55 56 57 57 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6.4906 5.7312 2.31 1.4631 1.69 11.4571 10.6995 6.001 2.556 2.3291 3.176 4.2881 5.135 4.9081 12.3036 12.8805 13.3638 15.4458 14.4499 16.0339 4.0014 3.0296 -1.4704 0.9955 -1.4704 1.5296 4.9704 -3.4704 1.5296 3.0296 3.1966 -4.4704 4.0666 4.2385 1.9856 2.5296 3.0296 1.5296 2.5296 0.0296 0.0296 1.0296 -0.4704 -0.4704 3.5296 4.1044 2.9904 0.5296 1.7634 0.0296 0.9359 -1.9704 -0.4704 3.7347 -2.9704 -3.4704 1.0296 1.5296 -2.9704 0.8238 2.5296 -0.4704 -1.9704 3.5285 1.0296 1.9614 -1.4704 4.2728 -4.9704 -4.9704 3.1537 4.737 3.26 2.518 1.5664 2.7276 0.8244 1.034 2.1848 1.5296 2.4219 -0.5904 -0.9454 -0.9454 -0.7804 4.0665 3.8396 2.9926 2.4152 2.6628 0.5296 -0.0904 0.5295 2.2383 1.4534 -0.5904 0.6738 1.4978 1.1979 -1.3504 -1.0074 -0.7804 0.0665 4.31 4.0624 -3.5904 -3.7804 1.8396 -2.8628 -3.5531 0.6116 0.2412 1.0359 0.0665 -0.7804 -1.0074 -1.3504 2.9532 3.2009 1.5665 0.7196 0.4926 1.8009 2.5603 2.1219 -0.9335 -1.1604 -2.0074 4.8481 4.6004 -3.1604 -4.4335 -5.2804 -5.5074 -5.5074 -5.2804 -4.4335 2.6163 5.3535 1.4365 3.3176 0.2344 0.574 8 8 8 8 8 8 5 6 6 5 6 6 6 5 5 6 5 5 5 8 8 8 8 8 13 13 14 14 15 15 16 17 18 19 20 21 24 30 32 35 36 38 43 51 54 54 55 57 51 52 52 53 56 58 59 25 28 29 4 33 3 42 3 8 12 45 47 53 55 56 57 58 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1440 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FBC00000000000000000000000000000162C000002C480000000000000001E000001E00000800000D7CF19E073F98970C1600A803B4F77C0082802D3112A009D8213874989B78FEC8D991BF60086EA602DFC827DAECFCCE00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-[4-(3-pyridyl)imidazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-[4-(3-pyridinyl)-1-imidazolyl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,2<I>R</I>,5<I>R</I>,7<I>R</I>,8<I>R</I>,9<I>R</I>,11<I>R</I>,13<I>R</I>,14<I>R</I>)-8-[(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-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-[4-(3-pyridyl)imidazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-diquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LJVAJPDWBABPEJ-PNUFFHFMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 811.47314329 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C43H65N5O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 812.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 172 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 811.47314329 58 13 13 0 0 0 0 0 1 -1