Mrv1572004221605362D 67 72 0 0 1 0 999 V2000 7.3222 0.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1897 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 -0.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9707 -0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6407 -4.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4907 3.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 -3.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 -4.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1050 2.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2828 3.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4739 4.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3154 -2.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 -3.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 -4.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 2.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4794 2.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5142 -2.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1039 3.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5681 -2.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6976 3.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3761 -1.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 -2.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7507 -2.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0845 -1.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 0.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3807 -3.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 1.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0618 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1486 -0.1078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0797 -2.0109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8608 -1.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 -2.0367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9576 2.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1123 0.6783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0803 0.9753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1813 2.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9822 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7423 0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 1.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2260 -1.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3034 -2.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2671 -1.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8441 0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5513 3.1141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5186 0.4249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2587 1.4902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5476 0.3453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 -1.7575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6123 -1.3809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4908 -1.7833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 -2.6210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5876 2.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7891 -0.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5960 -0.6663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6650 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4199 -1.3745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 -3.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4134 -0.6921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0651 -0.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7061 0.9317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9660 -0.1336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3997 0.6780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8081 -2.7899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6309 -0.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 -2.5694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8886 0.9575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2772 1.1639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 7 5 2 0 0 0 0 8 5 1 0 0 0 0 9 6 2 0 0 0 0 10 6 1 0 0 0 0 13 7 1 0 0 0 0 14 8 2 0 0 0 0 15 9 1 0 0 0 0 16 10 2 0 0 0 0 17 12 1 0 0 0 0 18 11 2 0 0 0 0 20 11 1 0 0 0 0 21 12 1 0 0 0 0 22 19 1 0 0 0 0 25 2 1 0 0 0 0 26 13 2 0 0 0 0 26 14 1 0 0 0 0 26 23 1 0 0 0 0 27 15 2 0 0 0 0 27 16 1 0 0 0 0 28 19 1 0 0 0 0 28 24 1 0 0 0 0 29 4 1 6 0 0 0 30 17 1 0 0 0 0 31 24 1 0 0 0 0 32 23 1 1 0 0 0 33 18 1 0 0 0 0 34 25 1 0 0 0 0 35 27 1 1 0 0 0 36 33 2 0 0 0 0 37 31 1 0 0 0 0 38 34 1 0 0 0 0 39 36 1 0 0 0 0 40 29 1 0 0 0 0 41 30 1 0 0 0 0 42 32 1 0 0 0 0 43 35 1 0 0 0 0 44 20 2 0 0 0 0 44 36 1 0 0 0 0 45 29 1 0 0 0 0 45 38 2 0 0 0 0 34 46 1 6 0 0 0 46 39 2 0 0 0 0 47 35 1 0 0 0 0 47 37 2 0 0 0 0 48 3 1 0 0 0 0 48 32 1 0 0 0 0 48 41 1 0 0 0 0 49 21 1 0 0 0 0 49 30 1 0 0 0 0 49 40 1 0 0 0 0 50 22 1 0 0 0 0 50 31 1 0 0 0 0 50 42 1 0 0 0 0 51 28 2 0 0 0 0 52 33 1 0 0 0 0 37 53 1 4 0 0 0 38 54 1 4 0 0 0 39 55 1 4 0 0 0 56 40 2 0 0 0 0 57 41 2 0 0 0 0 58 42 2 0 0 0 0 59 43 2 0 0 0 0 60 25 1 0 0 0 0 60 43 1 0 0 0 0 61 25 1 0 0 0 0 29 62 1 1 0 0 0 30 63 1 6 0 0 0 64 31 1 0 0 0 0 32 65 1 6 0 0 0 34 66 1 1 0 0 0 35 67 1 6 0 0 0 M END > CHEM019306 > chemdb > [H][C@@]12CCCN1C(=O)[C@@]([H])(CC)N=C(O)[C@@]([H])(N=C(O)C1=C(O)C=CC=N1)C([H])(C)OC(=O)[C@@]([H])(N=C(O)C1([H])CC(=O)CCN1C(=O)[C@]([H])(CC1=CC=CC=C1)N(C)C2=O)C1=CC=CC=C1 > InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/t25?,29-,30+,31?,32+,34+,35+/m1/s1 > FEPMHVLSLDOMQC-ZVGMWUGDSA-N > C43H49N7O10 > 823.904 > 823.354090806 > 13 > 109 > 83.88804429853107 > 0 > 4 > 0 > 0 > N-[(3S,6S,12R,15S,19S)-3-benzyl-12-ethyl-14,21-dihydroxy-4,16-dimethyl-2,5,11,18,24-pentaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0⁶,¹⁰]hexacosa-13,20-dien-15-yl]-3-hydroxypyridine-2-carboximidic acid > 2.68 > 3.921257406993583 > -4.28 > 1 > 6 > 0 > 4.176191943548922 > 3.162628746092391 > 2.2071097408866094 > 235.18999999999997 > 214.8023000000001 > 6 > 0 > 4.36e-02 g/l > N-[(3S,6S,12R,15S,19S)-3-benzyl-12-ethyl-14,21-dihydroxy-4,16-dimethyl-2,5,11,18,24-pentaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0⁶,¹⁰]hexacosa-13,20-dien-15-yl]-3-hydroxypyridine-2-carboximidic acid > 0 > Virginiamycin S1 > 23152-29-6 $$$$