Mrv1652304292201102D 63 68 0 0 1 0 999 V2000 3.8435 -0.0435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5751 2.1146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3544 1.8053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1320 1.2114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7173 1.9246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1414 1.0428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3242 0.9296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5992 1.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2737 -0.1084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6377 3.8607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4590 3.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8409 4.5613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8024 3.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6238 2.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1521 1.9081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4893 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8328 0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3549 0.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8690 -0.7755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4533 0.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7910 -0.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4919 -0.6791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9609 -0.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8460 -0.8685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7594 -0.4621 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0437 -0.0518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3478 -0.6388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8636 -1.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9071 -2.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0362 -1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 -1.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8882 -2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5301 -2.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5655 -3.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8437 -1.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6541 0.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1320 1.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6037 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9672 2.2053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1716 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7372 2.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4166 2.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5543 4.2276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 4.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3384 0.8240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4434 0.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 -0.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8418 0.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4478 1.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 2.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4782 2.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8722 1.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7456 2.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 3.5287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8849 4.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7957 4.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5449 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7322 0.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3543 -0.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1833 -0.7343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3213 -1.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 6 0 0 0 6 10 1 6 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 6 0 0 0 24 22 1 6 0 0 0 1 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 3 26 1 0 0 0 0 26 27 1 1 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 25 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 22 35 1 6 0 0 0 17 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 16 39 1 0 0 0 0 15 40 1 1 0 0 0 40 41 1 0 0 0 0 5 42 1 1 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 4 46 1 1 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 49 54 1 0 0 0 0 3 55 1 1 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 1 60 1 1 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 M END > NP0078034 > NP-MRD > CC[C@@H]1CCC(=O)O[C@H]2[C@H](OC(C)=O)[C@H](OC(=O)C3=CC=CC=C3)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4[C@H](OC(C)=O)[C@]3(O[C@@]4(C)COC(=O)C3=C1N=CC=C3)[C@@]2(C)O > InChI=1S/C44H51NO18/c1-9-27-17-18-30(51)61-36-34(58-24(4)48)38(62-39(52)28-14-11-10-12-15-28)43(21-55-22(2)46)37(60-26(6)50)33(57-23(3)47)31-35(59-25(5)49)44(43,42(36,8)54)63-41(31,7)20-56-40(53)29-16-13-19-45-32(27)29/h10-16,19,27,31,33-38,54H,9,17-18,20-21H2,1-8H3/t27-,31-,33-,34+,35+,36+,37-,38+,41+,42+,43-,44+/m1/s1 > JXYRJECRZDRDLF-VKGYQEPUSA-N > C44H51NO18 > 881.881 > 881.310613806 > 11 > 114 > 86.5799671300347 > 0 > 1 > 0 > 0 > (1S,3R,13R,18S,19R,20R,21R,22S,23R,24R,25S,26S)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-13-ethyl-26-hydroxy-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-20-yl benzoate > 2.79 > 2.1573465849999973 > -4.06 > 1 > 6 > 0 > 12.73529094227288 > 2.6255548298130287 > 252.74999999999994 > 208.0946 > 15 > 0 > 7.70e-02 g/l > (1S,3R,13R,18S,19R,20R,21R,22S,23R,24R,25S,26S)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-13-ethyl-26-hydroxy-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-20-yl benzoate > 0 > NP0078034 > Oppositine A $$$$