Mrv1652309032206062D 39 45 0 0 1 0 999 V2000 -0.8830 -5.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6239 -4.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1727 -3.7212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 -4.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 -3.3867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1895 -2.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6404 -3.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 -2.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 -1.9373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5550 -1.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3075 -0.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8689 0.1606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4876 -0.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9613 -0.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8215 -1.8012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5944 -1.4984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5879 -0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2629 -0.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 -0.6504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9933 0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6714 -0.2824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7219 0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0855 1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3880 1.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2114 1.7829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4178 0.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3593 -0.7379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3087 -1.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5704 -1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8825 -1.4738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9529 -2.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2117 -2.1060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3762 -3.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3206 -3.2783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4738 -4.0890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 -2.5457 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4159 -2.8027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 -3.0593 0.0000 O 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 5 4 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 1 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 15 14 1 1 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 22 26 2 0 0 0 0 21 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 19 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 16 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 5 35 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 15 37 1 0 0 0 0 37 38 1 1 0 0 0 37 39 1 0 0 0 0 33 39 1 1 0 0 0 M END > NP0168326 > NP-MRD > CC(=O)O[C@H]1[C@@]2(O)C[C@]34O[C@@]2(O)[C@@]2(COC(=O)C[C@@H]2C1(C)C)[C@@H]3CC[C@]1(C)[C@H](OC(=O)C[C@]41O)C1=COC=C1 > InChI=1S/C28H34O11/c1-14(29)37-21-22(2,3)17-9-18(30)36-13-24(17)16-5-7-23(4)20(15-6-8-35-11-15)38-19(31)10-27(23,33)26(16)12-25(21,32)28(24,34)39-26/h6,8,11,16-17,20-21,32-34H,5,7,9-10,12-13H2,1-4H3/t16-,17+,20+,21+,23+,24-,25-,26-,27+,28-/m0/s1 > NKDXTBIRGROVAP-VSOQNDAUSA-N > C28H34O11 > 546.569 > 546.210111915 > 7 > 73 > 53.941971956869864 > 1 > 3 > 0 > 0 > (1S,2R,6S,7R,10S,11R,16R,18R,19S,20S)-6-(furan-3-yl)-2,19,20-trihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.0^{1,10}.0^{2,7}.0^{11,16}.0^{11,20}]docosan-18-yl acetate > 1.11 > 0.46882028999999864 > -2.69 > 0 > 7 > 0 > 12.526679110523876 > 10.48699403031668 > -2.8763236561907926 > 161.96 > 127.34609999999998 > 3 > 0 > 1.12e+00 g/l > (1S,2R,6S,7R,10S,11R,16R,18R,19S,20S)-6-(furan-3-yl)-2,19,20-trihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.0^{1,10}.0^{2,7}.0^{11,16}.0^{11,20}]docosan-18-yl acetate > 0 > NP0168326 > (1s,2r,6r,7r,10s,11r,16r,18r,19s,20s)-6-(furan-3-yl)-2,19,20-trihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶.0¹¹,²⁰]docosan-18-yl acetate $$$$