Mrv1652309032206442D 63 68 0 0 1 0 999 V2000 3.5766 -1.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7499 -0.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1381 -0.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9647 -0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1795 -1.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4843 -0.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7649 0.2827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6593 -0.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4062 0.2939 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9736 -0.3050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7387 -1.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0637 -1.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6311 -0.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 -2.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 -0.1130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9938 -0.7294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 -1.8059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4622 -2.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5832 -2.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 -3.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1697 -3.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0487 -2.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 -1.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0109 0.6779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5783 0.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3434 -0.7118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9108 -1.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7132 -1.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6759 -2.1016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8132 0.8699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3807 0.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1830 0.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4179 1.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 -0.1359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0481 1.6607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8505 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0854 2.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 3.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8878 2.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4807 2.2596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6784 2.0676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2571 2.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4322 2.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0285 2.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0109 3.4761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3025 1.6509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0877 1.9041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2611 2.7107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5021 3.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0463 2.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6581 2.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6996 1.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0966 1.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8818 1.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4937 0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3203 -0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5351 -0.3096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9233 0.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 0.7773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5529 1.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2900 1.0320 0.0000 O 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 2 0 0 0 0 6 8 1 0 0 0 0 9 8 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 1 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 15 25 1 0 0 0 0 25 26 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 25 31 1 0 0 0 0 31 32 1 1 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 31 36 1 0 0 0 0 36 37 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 36 41 1 0 0 0 0 41 42 1 6 0 0 0 42 43 1 6 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 42 47 1 0 0 0 0 25 47 1 0 0 0 0 47 48 1 6 0 0 0 48 49 1 0 0 0 0 41 49 1 0 0 0 0 49 50 1 1 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 55 60 1 0 0 0 0 3 60 1 0 0 0 0 47 61 1 0 0 0 0 9 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 6 0 0 0 M END > NP0168873 > NP-MRD > CCC1CCC(=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=CC=CN=C13)[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-GDJKKNSPSA-N > C44H51NO18 > 881.881 > 881.310613806 > 11 > 114 > 86.53275967315307 > 0 > 1 > 0 > 0 > (1S,3S,18S,19R,20R,21R,22S,23R,24R,25R,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-7,9,11-trien-20-yl benzoate > 2.79 > 2.1573465849999973 > -4.06 > 1 > 6 > 0 > 12.73529094227288 > 2.6255548298130287 > 252.74999999999997 > 208.09460000000004 > 15 > 0 > 7.70e-02 g/l > (1S,3S,18S,19R,20R,21R,22S,23R,24R,25R,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-7,9,11-trien-20-yl benzoate > 0 > NP0168873 > (1s,3s,18s,19r,20r,21r,22s,23r,24r,25r,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[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate $$$$