Mrv1652309082206022D 48 52 0 0 1 0 999 V2000 -1.4149 -2.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6155 -2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0394 -2.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 -3.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -2.4459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9835 -1.6517 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4723 -1.0041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3521 -1.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9302 -0.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7243 -0.5413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5447 0.2639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3483 -0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1327 0.7948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1593 -0.1528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9556 0.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1263 0.6715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8237 1.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7908 1.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5541 0.7286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5466 -0.8812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3662 -0.7868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8578 -1.4493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5298 -2.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7103 -2.3008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3823 -3.0578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8739 -3.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6935 -3.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5459 -4.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2187 -1.6382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2023 -2.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4797 -2.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4633 -3.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1695 -4.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 -4.5047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4223 -1.8538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2710 -2.6648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 -2.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6707 -2.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -3.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9684 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -5.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0391 -5.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4124 -4.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5637 -4.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7573 -1.3656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1858 -0.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0105 -0.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4465 0.0904 0.0000 C 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 2 0 0 0 0 3 5 1 0 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 14 12 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 20 14 1 0 0 0 0 20 21 1 6 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 24 23 1 0 0 0 0 24 25 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 29 24 1 0 0 0 0 20 29 1 0 0 0 0 29 30 1 6 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 29 35 1 0 0 0 0 35 36 1 6 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 39 44 1 0 0 0 0 35 45 1 0 0 0 0 45 6 1 1 0 0 0 45 10 1 0 0 0 0 22 46 1 0 0 0 0 21 46 1 1 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 M END > NP0261557 > NP-MRD > CCC(=O)O[C@H]1[C@@H](C)C[C@@]2(O)[C@H]1[C@@H](OC(=O)C1=CC=CC=C1)[C@]1(COC(C)=O)[C@@H](C[C@H]3[C@@H]([C@H]1[C@](C)(OC(C)=O)C2=O)C3(C)C)OC(C)=O > InChI=1S/C36H46O12/c1-9-25(40)46-28-18(2)16-36(43)27(28)30(47-31(41)22-13-11-10-12-14-22)35(17-44-19(3)37)24(45-20(4)38)15-23-26(33(23,6)7)29(35)34(8,32(36)42)48-21(5)39/h10-14,18,23-24,26-30,43H,9,15-17H2,1-8H3/t18-,23-,24+,26-,27+,28-,29-,30+,34-,35+,36+/m0/s1 > XCYFSKKZKGHHRG-BZCIOZDJSA-N > C36H46O12 > 670.752 > 670.298926921 > 7 > 94 > 69.24016238552267 > 0 > 1 > 0 > 0 > (1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-bis(acetyloxy)-1-[(acetyloxy)methyl]-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0^{3,7}.0^{11,13}]pentadecan-2-yl benzoate > 3.6090267139999996 > 1 > 5 > 0 > 12.584731111265867 > -3.8552386119323083 > 168.8 > 166.60770000000005 > 13 > 0 > (1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-bis(acetyloxy)-1-[(acetyloxy)methyl]-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0^{3,7}.0^{11,13}]pentadecan-2-yl benzoate > 0 > NP0261557 > (1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-9,15-bis(acetyloxy)-1-[(acetyloxy)methyl]-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-2-yl benzoate $$$$