Mrv1652309122216142D 49 51 0 0 1 0 999 V2000 1.5766 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 -1.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 -0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 0.6979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2911 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5046 1.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4661 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0536 1.8249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2690 1.5700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0141 0.7854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7929 0.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 1.2269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 -0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 -0.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7508 -1.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5577 -1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1098 -1.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8548 -0.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 2.2374 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0409 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 2.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0536 2.6499 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7580 3.4201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0569 3.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5761 2.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3525 4.3194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4661 3.3644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8828 3.9477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 4.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5129 5.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 4.9582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 3.7769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1806 4.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8951 3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7201 3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1326 2.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9078 2.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 3.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1326 1.8249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9294 1.6114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5128 2.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 2.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3097 1.9812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7201 1.1104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3034 0.5271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0899 -0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2930 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6733 -0.8532 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 1 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 9 8 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 10 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 9 23 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 23 28 1 0 0 0 0 28 29 1 1 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 28 33 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 6 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 40 45 1 0 0 0 0 5 45 1 0 0 0 0 45 46 1 1 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 M END > NP0329659 > NP-MRD > C[C@@H]1C[C@@]2(OC(C)=O)[C@@H](\C=C(C)\[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)\C=C\[C@H](C)[C@@H]2OC(C)=O)[C@H]1OC(=O)C1=CC=CC=C1 > InChI=1S/C37H48O12/c1-20-16-17-36(9,10)34(47-26(7)41)32(45-24(5)39)31(44-23(4)38)21(2)18-29-30(48-35(43)28-14-12-11-13-15-28)22(3)19-37(29,49-27(8)42)33(20)46-25(6)40/h11-18,20,22,29-34H,19H2,1-10H3/b17-16+,21-18+/t20-,22+,29-,30-,31-,32-,33-,34+,37+/m0/s1 > RYTCSZQAOPLOBB-YILSCWOESA-N > C37H48O12 > 684.779 > 684.314576986 > 6 > 97 > 71.39823020056232 > 0 > 0 > 0 > 0 > (1S,2R,3aR,4S,5S,9S,10S,11S,13aS)-3a,4,9,10,11-pentakis(acetyloxy)-2,5,8,8,12-pentamethyl-1H,2H,3H,3aH,4H,5H,8H,9H,10H,11H,13aH-cyclopenta[12]annulen-1-yl benzoate > 4.545131939666664 > 1 > 3 > 0 > -6.215345973088132 > 157.8 > 175.79140000000004 > 13 > 0 > (1S,2R,3aR,4S,5S,9S,10S,11S,13aS)-3a,4,9,10,11-pentakis(acetyloxy)-2,5,8,8,12-pentamethyl-1H,2H,3H,4H,5H,9H,10H,11H,13aH-cyclopenta[12]annulen-1-yl benzoate > 0 > NP0329659 > (1s,2r,3ar,4s,5s,9s,10s,11s,13as)-3a,4,9,10,11-pentakis(acetyloxy)-2,5,8,8,12-pentamethyl-1h,2h,3h,4h,5h,9h,10h,11h,13ah-cyclopenta[12]annulen-1-yl benzoate $$$$