CDK 1030232203 110120 0 0 0 0 0 0 0 0999 V2000 10.3601 -1.8563 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.0745 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0745 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7890 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0029 -2.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7890 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5035 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2883 -2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5035 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8608 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5738 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2883 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6743 -1.3745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8608 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5738 -3.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8594 -2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5738 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9625 -2.1475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0535 -0.0947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5753 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8594 -4.1251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1449 -2.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8594 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5738 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4372 -2.7836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7762 -2.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4318 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2897 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5753 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 -3.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8594 -4.9501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4304 -2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8594 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2883 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7254 -3.5567 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0643 -3.0574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4318 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7173 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8608 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4304 -4.1251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5738 -5.3626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 -5.3626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7159 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4304 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2883 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0029 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5390 -3.6936 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2000 -4.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7004 -3.5828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8374 -2.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7173 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8608 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1462 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4304 -4.9501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7159 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5738 -6.1876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1449 -6.1876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 -2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7159 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4304 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8271 -4.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3295 1.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0029 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1462 2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5753 2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6365 1.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2494 0.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7159 -5.3626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 -4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8594 -6.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2883 -6.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7159 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4304 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4318 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0029 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1462 3.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5753 3.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8594 -7.4252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2883 -7.4252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2870 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0014 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7173 2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4318 3.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8608 3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2897 3.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5738 -7.8377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1449 -7.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7008 -8.1396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1133 -7.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0014 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8594 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7173 3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5738 -8.6627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1435 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 10 7 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 1 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 18 13 1 1 0 0 0 14 19 1 1 0 0 0 14 20 1 0 0 0 0 21 15 1 6 0 0 0 16 22 1 0 0 0 0 16 23 2 0 0 0 0 24 17 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 31 21 1 0 0 0 0 22 32 1 0 0 0 0 24 33 1 1 0 0 0 24 34 1 0 0 0 0 35 25 1 0 0 0 0 36 26 1 0 0 0 0 27 37 2 0 0 0 0 38 27 1 0 0 0 0 29 39 1 0 0 0 0 40 30 1 0 0 0 0 31 41 1 1 0 0 0 42 31 1 0 0 0 0 32 43 2 0 0 0 0 32 44 1 0 0 0 0 33 45 1 0 0 0 0 34 46 2 0 0 0 0 34 47 1 0 0 0 0 48 35 1 0 0 0 0 35 49 1 1 0 0 0 36 50 1 6 0 0 0 36 51 1 0 0 0 0 38 52 1 0 0 0 0 39 53 1 0 0 0 0 39 54 1 0 0 0 0 55 40 1 0 0 0 0 40 56 1 6 0 0 0 57 41 1 1 0 0 0 42 58 1 1 0 0 0 43 59 1 0 0 0 0 44 60 2 0 0 0 0 45 61 2 0 0 0 0 62 45 1 0 0 0 0 48 63 1 6 0 0 0 52 64 2 0 0 0 0 52 65 1 0 0 0 0 53 66 2 0 0 0 0 53 67 1 0 0 0 0 54 68 2 0 0 0 0 54 69 1 0 0 0 0 55 70 1 6 0 0 0 56 71 1 0 0 0 0 57 72 1 0 0 0 0 57 73 1 0 0 0 0 59 74 2 0 0 0 0 62 75 1 0 0 0 0 62 76 1 6 0 0 0 64 77 1 0 0 0 0 65 78 2 0 0 0 0 66 79 1 0 0 0 0 67 80 2 0 0 0 0 81 72 1 0 0 0 0 82 73 1 0 0 0 0 83 74 1 0 0 0 0 75 84 1 0 0 0 0 76 85 1 0 0 0 0 77 86 2 0 0 0 0 79 87 1 0 0 0 0 79 88 2 0 0 0 0 80 89 1 0 0 0 0 90 81 1 0 0 0 0 81 91 1 1 0 0 0 82 92 1 6 0 0 0 82 93 1 0 0 0 0 83 94 1 6 0 0 0 95 83 1 0 0 0 0 84 96 2 0 0 0 0 85 97 2 0 0 0 0 85 98 1 0 0 0 0 86 99 1 0 0 0 0 90100 1 6 0 0 0 95101 1 1 0 0 0 101102 1 0 0 0 0 102103 2 0 0 0 0 104102 1 0 0 0 0 104105 1 6 0 0 0 104106 1 0 0 0 0 105107 1 0 0 0 0 106108 1 0 0 0 0 108109 1 0 0 0 0 108110 1 0 0 0 0 7 9 1 0 0 0 0 17 23 1 0 0 0 0 36 48 1 0 0 0 0 38 47 1 6 0 0 0 42 55 1 0 0 0 0 60 74 1 0 0 0 0 66 77 1 0 0 0 0 78 86 1 0 0 0 0 80 88 1 0 0 0 0 82 90 1 0 0 0 0 84 95 1 0 0 0 0 M END > CHEBI:224801 > Orienticin A > 2 > (1R,2S,18S,19R,22R,25R,28R)-2-[(2R,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-48-[(2R,3S,4S,5S,6S)-3-[(2R,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-18,32,35,37-tetrahydroxy-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxylic acid > C73H89ClN10O26 > 1558.010 > 1556.56380 > 0 > ClC1=C2OC3=C(O[C@H]4O[C@H]([C@@H](O)[C@@H]([C@@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@](C5)(N)C)C)O)CO)C=6OC7=CC=C([C@H](O)[C@@H](NC(=O)[C@@H](NC)CC(C)C)C(N[C@@H](C(N[C@H](C(=C3)C6)C(=O)N[C@H]8C(N[C@H]([C@H](C(=C1)C=C2)O[C@@H]9O[C@@H]([C@@H](O)[C@](C9)(N)C)C)C(=O)NC(C%10=C(C(O)=CC(=C%10)O)C=%11C=C8C=CC%11O)C(=O)O)=O)=O)CC(=O)N)=O)C=C7 > InChI=1S/C73H89ClN10O26/c1-27(2)16-39(78-7)64(95)83-54-56(90)30-8-12-35(13-9-30)105-44-19-33-20-45(60(44)110-71-61(58(92)57(91)46(26-85)107-71)109-49-25-73(6,77)63(94)29(4)104-49)106-43-15-11-32(18-38(43)74)59(108-48-24-72(5,76)62(93)28(3)103-48)55-69(100)82-53(70(101)102)37-21-34(86)22-42(88)50(37)36-17-31(10-14-41(36)87)51(66(97)84-55)81-67(98)52(33)80-65(96)40(23-47(75)89)79-68(54)99/h8-15,17-22,27-29,39-40,46,48-49,51-59,61-63,71,78,85-88,90-94H,16,23-26,76-77H2,1-7H3,(H2,75,89)(H,79,99)(H,80,96)(H,81,98)(H,82,100)(H,83,95)(H,84,97)(H,101,102)/t28-,29-,39+,40-,46+,48+,49+,51-,52-,53?,54-,55-,56+,57-,58+,59+,61+,62-,63-,71-,72+,73+/m1/s1 > BURNGCVAUVZERJ-KIQACBBASA-N $$$$