44246524 -OEChem-05132411382D 95102 0 1 0 0 0 0 0999 V2000 8.8622 -0.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1501 0.8950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8580 -1.2873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7029 2.9658 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.5387 1.5181 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5387 0.5530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2104 0.5530 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.3745 0.0704 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.4161 0.6633 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.3672 1.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7029 2.0007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3745 2.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2104 1.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7029 1.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7029 0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8670 1.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6370 -0.3120 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7710 2.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7029 -0.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2770 3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6291 -0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8550 4.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6382 -0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0312 0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9428 5.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0362 5.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3237 1.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0312 -0.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6211 -0.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5032 -1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4700 0.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8773 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 -3.8773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -4.3773 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 -2.8773 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 -3.8773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -2.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8291 -0.3513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8023 0.5759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9871 1.4917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3753 2.0971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5412 2.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7730 2.4756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9760 2.4756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8209 1.4105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4224 2.1007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0927 0.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1400 1.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 2.1007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2565 1.4104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5249 3.1971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2180 2.3479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7151 3.3458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7851 4.1398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4657 4.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6083 0.2591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0189 -0.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6680 -0.9794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4943 0.3804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4028 -1.7082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5605 5.7409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7828 6.2863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6810 5.7734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5975 4.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9343 1.7722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4314 2.4904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7131 1.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4943 -1.2047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5430 -1.1790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2362 -0.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6992 0.0512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8881 -1.3519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4251 -2.0450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1182 -1.5081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8055 -0.4180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9913 0.4389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1344 0.6247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -3.1873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.4973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -4.0673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -5.6873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.9973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 27 1 0 0 0 0 2 14 1 0 0 0 0 2 36 1 0 0 0 0 3 24 1 0 0 0 0 3 69 1 0 0 0 0 4 33 1 0 0 0 0 4 41 1 0 0 0 0 5 41 1 0 0 0 0 5 44 1 0 0 0 0 42 6 1 6 0 0 0 6 92 1 0 0 0 0 7 43 1 0 0 0 0 7 93 1 0 0 0 0 45 8 1 6 0 0 0 8 94 1 0 0 0 0 9 46 1 0 0 0 0 9 95 1 0 0 0 0 10 46 2 0 0 0 0 11 18 1 0 0 0 0 11 25 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 1 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 23 1 0 0 0 0 18 51 1 6 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 25 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 29 1 0 0 0 0 24 31 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 32 1 0 0 0 0 27 33 2 0 0 0 0 28 30 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 38 1 0 0 0 0 29 39 1 0 0 0 0 29 40 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 37 2 0 0 0 0 32 68 1 0 0 0 0 33 37 1 0 0 0 0 34 35 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 37 77 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 40 84 1 0 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 41 42 1 0 0 0 0 41 87 1 0 0 0 0 42 43 1 0 0 0 0 42 88 1 0 0 0 0 43 45 1 0 0 0 0 43 89 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 90 1 0 0 0 0 45 91 1 0 0 0 0 M END > 44246524 > 1 > 1240 > 11 > 5 > 8 > AAADcfB+PAAAAAAAAAAAAAAAGAAAASAAAAA8aMGDAAAWAEjxAAAAHgAACAAAD3zxmAcyDoMABgCIAiDSCAICCAAgIAAIiAFOiIgdNjaEsR+meCKl4BGPqAf6/P9PoAABAAAYQADQAAaAADSAAAAAAAAAAA== > (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 > (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 > (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 > (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 > (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 > (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=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 > CZULHKGIAJASAA-WJVLGYIRSA-N > 1.1 > 643.33564676 > C35H49NO10 > 643.8 > 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 > 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 > 158 > 643.33564676 > 0 > 46 > 4 > 8 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 15 1 3 12 19 3 13 21 5 14 16 3 16 17 3 18 51 6 22 26 8 22 27 8 26 32 8 27 33 8 24 3 3 32 37 8 33 37 8 41 4 3 44 46 3 42 6 6 43 7 3 45 8 6 $$$$