54756990 -OEChem-05112421382D 85 92 0 1 0 0 0 0 0999 V2000 5.0395 -1.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4805 -1.2487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4325 -1.6682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -1.2487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0154 2.9606 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0154 1.2890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5328 0.4531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9805 -0.3827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0154 -0.3827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7124 0.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5328 2.1248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3478 0.1100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9805 1.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4631 0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 1.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 0.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 2.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0395 3.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8901 -0.7791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0851 1.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 -0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9220 3.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6863 -1.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0098 4.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -0.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 1.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5840 5.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 5.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9074 -2.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4805 -1.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6374 0.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8826 -2.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9320 -2.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1284 -3.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0833 -3.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3941 -4.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3042 -4.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6151 -4.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5702 -5.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6385 -0.9608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2565 0.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0294 1.3721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3290 1.8271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5898 0.4946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5631 1.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8728 1.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9380 0.0546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9380 0.8517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4668 1.4988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6487 1.4512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6754 2.7354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 2.3369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1109 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4205 3.1680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 2.7836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5397 3.4362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3049 -1.4264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 -0.8038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5923 4.1663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2848 0.2298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4498 -0.0376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7172 -0.8726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 1.8259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1457 4.9351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7448 5.7963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5342 5.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9888 5.1253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8132 -1.6982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4805 -1.8687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1005 -1.2487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4805 -0.6287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0174 0.4531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0196 -2.7432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4873 -2.0016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7456 -1.5339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7951 -1.9758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3274 -2.7174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -3.1851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5385 -3.2102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8020 -3.8301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8964 -4.7901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1599 -5.4101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7073 -5.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 8 2 1 1 0 0 0 2 31 1 0 0 0 0 19 3 1 1 0 0 0 3 69 1 0 0 0 0 4 27 1 0 0 0 0 4 80 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 1 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 1 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 41 1 1 0 0 0 10 12 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 17 1 0 0 0 0 11 44 1 6 0 0 0 12 19 1 0 0 0 0 12 45 1 6 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 18 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 22 24 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 30 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 32 2 0 0 0 0 26 64 1 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 81 1 0 0 0 0 37 39 2 0 0 0 0 37 82 1 0 0 0 0 38 40 2 0 0 0 0 38 83 1 0 0 0 0 39 40 1 0 0 0 0 39 84 1 0 0 0 0 40 85 1 0 0 0 0 M END > 54756990 > 1 > 1010 > 5 > 2 > 7 > AAADcfB+OAAAAAAAAAAAAAAAGAAAASAAAAA8YMGDAAAWAEjxQAAAHgAACAAAD3zhmAYyBoMABgCAAiBCAAACCAAgIAAIiAAOiIgNJiKGsRuGeCOlwBGLuAfw8P8PoAABAAAYQADQAAaAADSAAAAAAAAAAA== > (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(1R)-1-hydroxy-1,3-dimethyl-3-phenyl-butyl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol > (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-4-methyl-4-phenylpentan-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-ol > (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-4-methyl-4-phenylpentan-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-ol > (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-4-methyl-4-phenylpentan-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-ol > (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-[(2R)-4-methyl-2-oxidanyl-4-phenyl-pentan-2-yl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol > (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(1R)-1-hydroxy-1,3-dimethyl-3-phenyl-butyl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]eicosa-8(20),9,11-trien-11-ol > InChI=1S/C35H45NO4/c1-31(2,24-8-6-5-7-9-24)21-32(3,38)26-19-33-14-15-35(26,39-4)30-34(33)16-17-36(20-22-10-11-22)27(33)18-23-12-13-25(37)29(40-30)28(23)34/h5-9,12-13,22,26-27,30,37-38H,10-11,14-21H2,1-4H3/t26-,27-,30-,32-,33-,34+,35-/m1/s1 > GJLNONMXNYAOTE-MMLCPGSSSA-N > 6.4 > 543.33485892 > C35H45NO4 > 543.7 > CC(C)(CC(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O)C8=CC=CC=C8 > C[C@@](CC(C)(C)C1=CC=CC=C1)([C@H]2C[C@@]34CC[C@@]2([C@H]5[C@@]36CCN([C@@H]4CC7=C6C(=C(C=C7)O)O5)CC8CC8)OC)O > 62.2 > 543.33485892 > 0 > 40 > 7 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 11 44 6 12 45 6 16 20 8 16 21 8 8 2 5 20 26 8 21 27 8 26 32 8 27 32 8 19 3 5 35 36 8 35 37 8 36 38 8 37 39 8 38 40 8 39 40 8 6 10 5 7 15 5 9 41 5 $$$$