56668405 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 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 7 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 28 29 29 29 30 30 31 31 31 32 33 33 33 34 34 34 35 35 35 27 10 22 9 31 19 57 28 75 13 20 23 8 12 13 14 10 16 17 10 11 15 36 12 19 37 38 39 18 40 15 41 42 43 44 20 45 46 21 22 21 47 48 24 26 49 50 27 28 25 51 52 33 34 35 29 30 53 54 55 56 32 32 30 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 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 7 8 13 12 14 2 1 8 7 10 16 17 1 1 9 3 10 11 15 1 1 10 2 9 8 36 2 1 11 9 19 12 37 2 1 13 6 7 18 40 1 1 19 4 24 11 26 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 2.62 5.0395 7.8466 5.4324 2.62 6.0154 6.0154 5.5328 6.9805 6.0154 6.3478 6.7124 5.5328 6.9805 7.4631 5.0503 4.5677 4.5677 5.8901 5.0395 4.0851 4.0851 6.922 6.4314 7.0098 5.001 3.12 3.12 7.584 6.5878 8.7126 2.6374 6.9726 5.9736 7.2722 6.6385 5.5898 7.2565 7.0294 6.329 7.5631 6.8728 7.938 7.938 4.4668 5.6487 4.6754 3.9851 5.1109 4.4205 7.082 7.5397 7.5923 5.2848 4.4498 4.7173 4.8131 8.1457 7.7448 6.5342 5.9888 9.0226 9.2495 8.4026 2.0174 6.4512 7.3081 7.4939 5.4224 5.6898 6.5249 7.6078 7.7936 6.9366 2 0.7669 -2.4362 -2.2707 -3.0563 -2.6368 1.5726 -0.0991 -0.9349 -1.7707 -1.7707 -1.2781 -0.5488 0.7368 -0.0991 -0.9349 -0.0991 -0.9349 0.7368 -2.1671 1.746 -0.0991 -1.7707 1.9946 -3.0082 2.9907 -1.7095 -0.0991 -1.7707 3.8095 3.8973 -1.7707 -0.9349 -3.849 -3.8973 -2.467 -2.3488 -0.8934 -0.8462 -0.016 0.4391 0.113 0.5115 -1.3334 -0.5364 0.1107 0.0631 1.3473 0.9488 2.3619 1.78 1.3956 2.0482 2.7783 -1.1583 -1.4258 -2.2608 -3.0861 3.5471 4.4082 4.515 3.7372 -2.3077 -1.4607 -1.2338 -0.9349 -4.1846 -4.3704 -3.5135 -3.6135 -4.4485 -4.1811 -2.9883 -2.1314 -1.9456 -2.6368 5 5 5 5 6 6 8 8 6 8 8 8 8 7 8 9 10 11 13 17 17 19 21 22 27 28 12 16 3 36 37 40 21 22 4 27 28 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 906 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07A38000010000000000000000018000001200000003C60C1830000160048F10000001E0040080001AF7CE198063206830006008002204200000208002020040088000E88A80D262286B01B867823A5C0118BBA17F0F0FF0FA01001108018C000D02006A100358000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,2S,6R,14R,15R,16R)-9-bromo-5-(cyclopropylmethyl)-16-[(1R)-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-8,10,12(20)-trien-11-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,2S,6R,14R,15R,16R)-9-bromo-5-(cyclopropylmethyl)-16-[(2R)-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-8,10,12(20)-trien-11-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>S</I>,2<I>S</I>,6<I>R</I>,14<I>R</I>,15<I>R</I>,16<I>R</I>)-9-bromo-5-(cyclopropylmethyl)-16-[(2<I>R</I>)-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-8,10,12(20)-trien-11-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,2S,6R,14R,15R,16R)-9-bromo-5-(cyclopropylmethyl)-16-[(2R)-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-8,10,12(20)-trien-11-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,2S,6R,14R,15R,16R)-9-bromanyl-5-(cyclopropylmethyl)-16-[(2R)-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-8,10,12(20)-trien-11-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,2S,6R,14R,15R,16R)-9-bromo-5-(cyclopropylmethyl)-16-[(1R)-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-8,10,12(20)-trien-11-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H40BrNO4/c1-25(2,3)26(4,33)20-14-27-8-9-29(20,34-5)24-28(27)10-11-31(15-16-6-7-16)21(27)12-17-18(30)13-19(32)23(35-24)22(17)28/h13,16,20-21,24,32-33H,6-12,14-15H2,1-5H3/t20-,21-,24-,26-,27-,28+,29-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SXWDQIUYZZCDCQ-LDFHUFRKSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.21407 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H40BrNO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 546.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C(C=C(C(=C56)O4)O)Br)CC7CC7)OC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C(C=C(C(=C56)O4)O)Br)CC7CC7)OC)(C(C)(C)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 62.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.21407 35 7 7 0 0 0 0 0 1 -1