Mrv1652309062200442D 33 37 0 0 1 0 999 V2000 0.6069 -1.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 -1.7350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0529 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -1.7023 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8837 -0.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 -0.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4791 -0.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9342 1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7124 2.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3388 1.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1871 0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5345 -1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -0.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1014 -2.1104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3370 -1.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9039 -1.9192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4708 -2.5186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2352 -3.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4326 -3.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8658 -2.9011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6301 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 -3.0923 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8276 -3.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4963 -2.4929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6716 -2.5131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2032 -3.1923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0702 -1.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6371 -2.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6696 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5033 -1.3523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5263 -0.5276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 1 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 6 0 0 0 19 20 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 4 1 1 0 0 0 26 27 1 0 0 0 0 2 27 1 0 0 0 0 27 28 1 1 0 0 0 19 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 18 32 1 0 0 0 0 32 33 1 1 0 0 0 M END > NP0221223 > NP-MRD > C[C@H]1C[C@@]2(OC(=O)C3=CC=CC=C3)[C@H]([C@H]1O)[C@@H](O)[C@]1(C)CC[C@H]3[C@@H]([C@@H](O)C3(C)C)[C@]1(C)C2=O > InChI=1S/C27H36O6/c1-14-13-27(33-22(31)15-9-7-6-8-10-15)18(19(14)28)21(30)25(4)12-11-16-17(20(29)24(16,2)3)26(25,5)23(27)32/h6-10,14,16-21,28-30H,11-13H2,1-5H3/t14-,16-,17-,18+,19-,20+,21+,25-,26+,27+/m0/s1 > BQWBELRGLGGKOD-CASMLEBLSA-N > C27H36O6 > 456.579 > 456.251188879 > 5 > 69 > 49.27378919973182 > 1 > 3 > 0 > 1 > (1R,2R,3R,4S,5S,7R,9S,10R,11R,13S)-2,4,11-trihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0^{3,7}.0^{10,13}]pentadecan-7-yl benzoate > 3.6750419009999984 > 0 > 5 > 0 > 14.487285560480348 > 13.950588838458486 > -2.9902780989091777 > 104.06000000000002 > 121.92150000000002 > 3 > 1 > (1R,2R,3R,4S,5S,7R,9S,10R,11R,13S)-2,4,11-trihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0^{3,7}.0^{10,13}]pentadecan-7-yl benzoate > 0 > NP0221223 > (1r,2r,3r,4s,5s,7r,9s,10r,11r,13s)-2,4,11-trihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0³,⁷.0¹⁰,¹³]pentadecan-7-yl benzoate $$$$