Mrv1652309122216202D 27 30 0 0 1 0 999 V2000 4.9600 6.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3725 5.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 4.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3725 4.0544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1975 4.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6100 4.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6100 3.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1975 2.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6100 1.9110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4350 1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3725 2.6255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7080 1.8718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2231 1.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 3.3400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1530 3.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.3479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8204 2.0124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7342 1.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 1 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 1 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 17 18 2 0 0 0 0 18 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 17 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 16 26 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 1 0 0 0 M END > NP0329709 > NP-MRD > COC1=CC(=O)[C@H](CC=C)[C@@H]2O[C@H]([C@H](C)[C@@]12OC)C1=CC=C2OCOC2=C1 > InChI=1S/C21H24O6/c1-5-6-14-15(22)10-18(23-3)21(24-4)12(2)19(27-20(14)21)13-7-8-16-17(9-13)26-11-25-16/h5,7-10,12,14,19-20H,1,6,11H2,2-4H3/t12-,14-,19+,20-,21+/m0/s1 > COELSLLVNMRXHB-AYIPBDRBSA-N > C21H24O6 > 372.417 > 372.157288493 > 6 > 51 > 38.803756229805145 > 1 > 0 > 0 > 1 > (2R,3S,3aS,7R,7aS)-2-(2H-1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-7-(prop-2-en-1-yl)-2,3,3a,6,7,7a-hexahydro-1-benzofuran-6-one > 2.8915803836666676 > 0 > 4 > 0 > 17.179425829931528 > -3.8149872385365096 > 63.22000000000001 > 99.28230000000002 > 5 > 1 > (2R,3S,3aS,7R,7aS)-2-(2H-1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-7-(prop-2-en-1-yl)-2,3,7,7a-tetrahydro-1-benzofuran-6-one > 0 > NP0329709 > (2r,3s,3as,7r,7as)-2-(2h-1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-7-(prop-2-en-1-yl)-2,3,7,7a-tetrahydro-1-benzofuran-6-one $$$$