Mrv1652309112208362D 47 52 0 0 1 0 999 V2000 0.6056 -3.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 -2.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 -2.6693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2564 -2.2790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4817 -1.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2817 -1.2837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6192 -2.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -0.4609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1623 0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8451 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7854 1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0429 2.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3602 1.5445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 2.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2408 3.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 4.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8639 4.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6063 4.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 3.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 0.4653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9126 -0.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6755 -0.8891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2455 -1.4968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0405 -2.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0582 -1.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2384 -2.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7331 -1.1640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7851 -1.9873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5241 -2.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2112 -1.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5761 -3.1774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4623 -1.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0546 -0.9756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8674 -1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6915 -0.2348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0774 0.4944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9018 0.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2877 1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3404 -0.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8748 -0.3512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4002 0.3236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8422 1.0203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 1.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6355 1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9017 2.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6472 -0.3575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9644 -0.8206 0.0000 C 0 0 1 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 4 5 1 0 0 0 0 6 5 1 6 0 0 0 6 7 1 1 0 0 0 8 6 1 0 0 0 0 8 9 1 1 0 0 0 10 9 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 20 10 1 0 0 0 0 20 21 1 6 0 0 0 21 22 1 0 0 0 0 23 22 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 27 25 1 0 0 0 0 27 28 1 1 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 27 32 1 0 0 0 0 33 32 1 0 0 0 0 33 34 1 1 0 0 0 35 33 1 0 0 0 0 35 36 1 1 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 40 35 1 1 0 0 0 40 27 1 0 0 0 0 41 40 1 0 0 0 0 20 41 1 0 0 0 0 41 42 1 6 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 46 23 1 0 0 0 0 20 46 1 0 0 0 0 46 47 1 1 0 0 0 47 8 1 0 0 0 0 47 6 1 1 0 0 0 M END > NP0310946 > NP-MRD > C[C@H]1C[C@@]2(OC(C)=O)[C@H]([C@H]1OC(C)=O)[C@@H](OC(C)=O)[C@@]13CO[C@@](C)([C@@H]1[C@@H]1[C@H](C[C@H]3OC(=O)C3=CC=CC=C3)[C@@]1(C)COC(C)=O)C2=O > InChI=1S/C35H42O12/c1-17-14-35(47-21(5)39)26(27(17)44-19(3)37)29(45-20(4)38)34-16-43-33(7,31(35)41)28(34)25-23(32(25,6)15-42-18(2)36)13-24(34)46-30(40)22-11-9-8-10-12-22/h8-12,17,23-29H,13-16H2,1-7H3/t17-,23-,24+,25-,26+,27-,28-,29+,32+,33-,34+,35+/m0/s1 > HBLTZTMUODEVKI-FKTGXNKUSA-N > C35H42O12 > 654.709 > 654.267626792 > 7 > 89 > 40.480886608757345 > 0 > 0 > 0 > 0 > (1R,2R,3R,4S,5S,7R,9S,10R,11S,12R,13S,15R)-2,4,7-tris(acetyloxy)-12-[(acetyloxy)methyl]-5,9,12-trimethyl-8-oxo-17-oxapentacyclo[7.6.2.0^{1,10}.0^{3,7}.0^{11,13}]heptadecan-15-yl benzoate > 2.7894232826666654 > 1 > 6 > 0 > -4.221322245284558 > 157.8 > 160.24540000000005 > 12 > 0 > (1R,2R,3R,4S,5S,7R,9S,10R,11S,12R,13S,15R)-2,4,7-tris(acetyloxy)-12-[(acetyloxy)methyl]-5,9,12-trimethyl-8-oxo-17-oxapentacyclo[7.6.2.0^{1,10}.0^{3,7}.0^{11,13}]heptadecan-15-yl benzoate > 0 > NP0310946 > (1r,2r,3r,4s,5s,7r,9s,10r,11s,12r,13s,15r)-2,4,7-tris(acetyloxy)-12-[(acetyloxy)methyl]-5,9,12-trimethyl-8-oxo-17-oxapentacyclo[7.6.2.0¹,¹⁰.0³,⁷.0¹¹,¹³]heptadecan-15-yl benzoate $$$$