Mrv1652309062203462D 29 31 0 0 1 0 999 V2000 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4315 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7137 -2.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2440 -3.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 -3.7125 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 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 8 15 1 0 0 0 0 15 16 1 0 0 0 0 14 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 21 19 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 13 28 1 0 0 0 0 21 28 1 0 0 0 0 28 29 1 1 0 0 0 M END > NP0223622 > NP-MRD > C[C@@H](COC(C)=O)C1=C(O)C(O)=C2C(=C1O)C(=O)C(=O)[C@H]1C(C)(C)CCC[C@]21C > InChI=1S/C22H28O7/c1-10(9-29-11(2)23)12-15(24)13-14(18(27)16(12)25)22(5)8-6-7-21(3,4)20(22)19(28)17(13)26/h10,20,24-25,27H,6-9H2,1-5H3/t10-,20-,22+/m0/s1 > BGZVSJZLXITKCI-ADOKNTFMSA-N > C22H28O7 > 404.459 > 404.183503242 > 6 > 57 > 42.42468261829419 > 1 > 3 > 0 > 1 > (2R)-2-[(4bS,8aS)-1,3,4-trihydroxy-4b,8,8-trimethyl-9,10-dioxo-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]propyl acetate > 4.335019518666666 > 0 > 3 > 0 > 9.404496105464071 > 7.470391196301269 > -5.335729917853363 > 121.13 > 106.23009999999998 > 4 > 1 > (2R)-2-[(4bS,8aS)-1,3,4-trihydroxy-4b,8,8-trimethyl-9,10-dioxo-5,6,7,8a-tetrahydrophenanthren-2-yl]propyl acetate > 0 > NP0223622 > (2r)-2-[(4bs,8as)-1,3,4-trihydroxy-4b,8,8-trimethyl-9,10-dioxo-5,6,7,8a-tetrahydrophenanthren-2-yl]propyl acetate $$$$