54611630 -OEChem-05122423272D 126129 0 1 0 0 0 0 0999 V2000 8.0440 -3.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8170 -4.5227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7747 -3.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0440 -2.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5958 -0.5332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4411 4.7937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6077 -3.6253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1732 3.7937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1900 -1.9456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4958 2.6096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9619 -1.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 2.9151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1938 -1.0332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1780 -2.5699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9218 -3.5857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1663 -3.5857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0440 -4.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9101 -2.5699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3120 -3.0699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3461 -2.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0872 -1.8452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2711 -4.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5751 2.2937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7761 -3.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5751 3.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4411 1.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4411 3.7937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3072 3.2937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3072 2.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3278 -0.5332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7944 -1.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1938 -2.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5958 0.4668 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.3278 0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0599 -0.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7091 1.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7297 0.9668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1938 0.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0599 0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5355 0.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 -1.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7297 1.9668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4618 -1.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0872 -0.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4539 -5.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7757 -3.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8637 2.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2297 0.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 1.2421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4164 0.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 0.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 2.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 -0.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3072 5.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7573 -1.8313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5313 -3.4721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5568 -3.4721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 -4.5714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4432 -4.5714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7407 -3.5178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7284 -2.8651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2920 -3.4287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6488 -2.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6901 -4.7392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4876 -5.1036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8520 -4.3062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5751 1.6737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3631 3.8763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 3.1860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0426 1.3187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8397 1.3187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9781 4.1037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8441 2.9837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5192 1.7110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9178 2.4013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3278 -1.3832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 -1.5764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 -0.6996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1036 0.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1158 1.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7172 0.3592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7340 -1.5330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2719 -1.1158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6704 -0.4255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2342 2.1922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1309 1.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5924 1.4418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7953 1.4418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6704 0.3592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2719 1.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -0.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5224 -1.4259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9608 -2.1852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2916 1.7048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9759 -5.6885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8488 -5.7716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9319 -4.8988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3021 2.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5537 3.0038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8027 -3.2503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1563 -3.8427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7486 -4.4891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6928 0.4108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9197 -0.4361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7666 -0.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2006 1.6805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0179 -0.4053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8913 -0.3289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8149 0.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9449 0.6955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7101 3.4837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9608 -0.0909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5224 -0.8502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -1.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1652 0.6277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9351 0.4214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6172 4.7567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8441 5.6037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9972 5.8306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3881 3.2202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1264 2.2892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 0.8327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 16 2 1 6 0 0 0 2 45 1 0 0 0 0 19 3 1 1 0 0 0 3 46 1 0 0 0 0 18 4 1 6 0 0 0 4 85 1 0 0 0 0 5 33 1 0 0 0 0 5 43 1 0 0 0 0 27 6 1 1 0 0 0 6 55 1 0 0 0 0 7 24 2 0 0 0 0 28 8 1 6 0 0 0 8114 1 0 0 0 0 9 32 2 0 0 0 0 42 10 1 6 0 0 0 10123 1 0 0 0 0 11 43 2 0 0 0 0 12 52 2 0 0 0 0 13 30 1 0 0 0 0 13 32 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 58 1 6 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 6 0 0 0 15 59 1 0 0 0 0 16 17 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 63 1 0 0 0 0 20 21 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 31 1 0 0 0 0 21 41 1 1 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 36 1 1 0 0 0 23 70 1 0 0 0 0 24 32 1 0 0 0 0 25 27 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 26 29 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 27 28 1 0 0 0 0 27 75 1 0 0 0 0 28 29 1 0 0 0 0 28 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 30 34 1 0 0 0 0 30 43 1 0 0 0 0 30 79 1 1 0 0 0 31 44 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 33 37 1 0 0 0 0 33 40 1 0 0 0 0 33 82 1 0 0 0 0 34 38 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 35 39 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 36 40 2 0 0 0 0 36 88 1 0 0 0 0 37 42 1 0 0 0 0 37 48 1 6 0 0 0 37 89 1 0 0 0 0 38 39 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 40 50 1 0 0 0 0 41 94 1 0 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 42 47 1 0 0 0 0 42 97 1 0 0 0 0 44 51 2 3 0 0 0 44 53 1 0 0 0 0 45 98 1 0 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 46103 1 0 0 0 0 46104 1 0 0 0 0 46105 1 0 0 0 0 47 52 1 0 0 0 0 47101 1 0 0 0 0 47102 1 0 0 0 0 48106 1 0 0 0 0 48107 1 0 0 0 0 48108 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 49 54 1 1 0 0 0 49109 1 0 0 0 0 50110 1 0 0 0 0 50111 1 0 0 0 0 50112 1 0 0 0 0 51113 1 0 0 0 0 53115 1 0 0 0 0 53116 1 0 0 0 0 53117 1 0 0 0 0 54 56 1 0 0 0 0 54118 1 0 0 0 0 54119 1 0 0 0 0 55120 1 0 0 0 0 55121 1 0 0 0 0 55122 1 0 0 0 0 56 57 2 0 0 0 0 56124 1 0 0 0 0 57125 1 0 0 0 0 57126 1 0 0 0 0 M END > 54611630 > 1 > 1480 > 12 > 3 > 7 > AAADcfB+PAAAAAAAAAAAAAAAAAAAAAAAAAA8SIAAAAAAAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAqHSGAIAAAAgAAAICAHIAAgTFBYAoSQHUAAHpgCfIAPY7PTOAAAAAAAAAABAAAIAAACAAAAAAAAAAA== > (1R,9S,13R,14S,17R,21S,23S,24R,25S,27R)-17-allyl-1,14-dihydroxy-12-[(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl]-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone > (1R,9S,13R,14S,17R,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone > (1R,9S,13R,14S,17R,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone > (1R,9S,13R,14S,17R,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone > (1R,9S,13R,14S,17R,21S,23S,24R,25S,27R)-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14-bis(oxidanyl)-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone > (1R,9S,13R,14S,17R,21S,23S,24R,25S,27R)-17-allyl-1,14-dihydroxy-12-[(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl]-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-diquinone > InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19?,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39?,40+,44+/m0/s1 > QJJXYPPXXYFBGM-ZMUDJKMLSA-N > 2.7 > 803.48197664 > C44H69NO12 > 804.0 > CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC > C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)OC([C@@H]([C@H](CC(=O)[C@@H](C=C(C1)C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC > 178 > 803.48197664 > 0 > 57 > 13 > 1 > 1 > 1 > 0 > 1 > -1 > 1 5 255 > 42 10 6 14 58 6 15 22 6 16 2 6 21 41 5 23 36 5 19 3 5 30 79 5 33 40 3 37 48 6 18 4 6 44 51 1 49 54 5 27 6 5 28 8 6 $$$$