Mrv1652306192122043D 58 58 0 0 0 0 999 V2000 -4.6605 -0.1911 -2.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6700 -0.0993 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5014 1.0615 -0.2217 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1477 1.7739 -0.3502 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0483 1.0922 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 0.4693 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1148 -0.1000 0.9115 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8949 0.3202 2.2627 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8372 -0.1302 3.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 0.3329 4.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 -0.8097 2.8387 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4007 0.3192 -1.5087 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6257 -1.1216 -2.0434 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8931 -1.6096 -1.5317 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0124 -1.2507 -2.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2233 -1.8374 -1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 -0.5481 -3.2178 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4762 -2.1729 -1.6904 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0616 -3.6095 -2.1752 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9359 -4.7038 -1.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 -3.7744 -3.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9115 -1.7764 -2.1693 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8022 -0.8372 -3.2498 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 -1.1063 -4.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1964 -0.0423 -5.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2153 -2.0621 -4.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 -1.2644 -0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7182 -1.8015 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3811 0.6113 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8128 -1.0788 -2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6636 0.7231 0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2875 1.8022 -0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2509 2.7800 0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8977 1.9305 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 1.1430 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 -1.1941 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1024 0.2552 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 -0.0556 4.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2722 -0.0460 5.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5239 1.4251 4.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 0.9065 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3578 0.7963 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 -1.0585 -3.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -1.4508 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1491 -2.9278 -1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 -1.5527 -2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4734 -2.2646 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9557 -3.8069 -1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9721 -4.5970 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5214 -5.6940 -1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9613 -4.6891 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 -3.6840 -4.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 -3.0383 -4.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3513 -4.7659 -3.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4542 -2.6684 -2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7229 -0.2795 -6.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1242 -0.0040 -5.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5522 0.9234 -5.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 0 0 0 2 1 2 3 0 0 0 19 20 1 0 0 0 0 18 13 1 0 0 0 0 19 21 1 0 0 0 0 13 12 1 0 0 0 0 6 7 1 0 0 0 0 2 3 1 0 0 0 0 7 8 1 0 0 0 0 2 27 1 0 0 0 0 23 24 1 0 0 0 0 5 6 2 0 0 0 0 24 25 1 0 0 0 0 3 4 1 0 0 0 0 24 26 2 0 0 0 0 6 12 1 0 0 0 0 14 15 1 0 0 0 0 5 4 1 0 0 0 0 15 16 1 0 0 0 0 27 22 1 0 0 0 0 15 17 2 0 0 0 0 22 23 1 0 0 0 0 27 28 2 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 9 10 1 0 0 0 0 22 18 1 0 0 0 0 9 11 2 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 22 55 1 6 0 0 0 18 47 1 1 0 0 0 13 43 1 6 0 0 0 5 35 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 19 48 1 1 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 M END > NP0028088 > NP-MRD > [H]C([H])=C1C(=O)[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])\C(=C([H])/C([H])([H])C1([H])[H])C([H])([H])OC(=O)C([H])([H])[H] > InChI=1S/C21H30O7/c1-12(2)19-18(27-15(5)23)10-17(11-26-14(4)22)9-7-8-13(3)20(25)21(19)28-16(6)24/h9,12,18-19,21H,3,7-8,10-11H2,1-2,4-6H3/b17-9+/t18-,19+,21+/m1/s1 > XFOYHMKDRKVKPJ-NRYJDXOVSA-N > C21H30O7 > 394.464 > 394.199153306 > 4 > 58 > 41.58963692674055 > 1 > 0 > 0 > 1 > [(1E,7S,8S,9R)-7,9-bis(acetyloxy)-5-methylidene-6-oxo-8-(propan-2-yl)cyclodec-1-en-1-yl]methyl acetate > 2.27 > 2.522154130333332 > -4.40 > 0 > 1 > 0 > 16.649106764482543 > -5.544823935997009 > 95.97 > 102.34119999999999 > 8 > 1 > 1.56e-02 g/l > [(1E,7S,8S,9R)-7,9-bis(acetyloxy)-8-isopropyl-5-methylidene-6-oxocyclodec-1-en-1-yl]methyl acetate > 0 > NP0028088 > pulicanone triacetate $$$$