73604005 -OEChem-04242401412D 64 67 0 1 0 0 0 0 0999 V2000 7.5430 1.7802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1468 -1.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9168 -0.4374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2718 1.6429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8191 2.2828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8643 -0.2067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2513 -0.1308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4753 -0.1465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3828 0.3648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4725 -1.1882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2268 1.0505 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2726 -1.1722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9029 2.0196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5398 -1.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3772 -1.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5457 0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4703 1.1962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1804 0.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2288 1.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9053 2.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5975 -1.2047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6005 -0.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1359 0.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0475 -2.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0475 -2.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4584 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 -1.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8072 2.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6446 0.7862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4800 -2.0381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6526 0.8166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2816 -1.7922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1494 2.8331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9822 -2.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7805 -2.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9516 0.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1534 0.8930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7154 1.7657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0851 2.6827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3669 2.3967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0608 -0.8943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3930 0.4645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9893 -0.2242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7191 1.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9254 1.3773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5527 0.5836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 -2.3077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7423 -3.1526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5872 -2.9182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5133 -2.9188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3622 -3.1383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5816 -2.2894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4460 0.7303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0667 1.2303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2040 2.2993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1570 -2.2778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9026 1.8242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4198 2.5323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7117 3.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6894 -1.1711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4634 -2.0183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 -2.2443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 1 57 1 0 0 0 0 13 2 1 6 0 0 0 2 58 1 0 0 0 0 22 3 1 1 0 0 0 3 28 1 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 27 1 0 0 0 0 6 29 1 0 0 0 0 7 28 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 1 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 24 1 6 0 0 0 10 20 1 0 0 0 0 10 31 1 1 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 1 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 14 35 1 1 0 0 0 15 22 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 23 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 1 0 0 0 18 40 1 0 0 0 0 20 21 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 M END > 73604005 > 1 > 776 > 7 > 2 > 4 > AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAABgAAAADAAAAAGgAACAAADxSggAICCAAABgAIAICQCAAAAAAAAAAAAAEAAAAAEBYAAAACQAAFIAAAAAHL7vyvgAAAAAAAAADAAAYAADAAAYAADAAAAA== > [(1R,2R,4S,6S,9R,10S,13R,14S,16R)-2,16-dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-11,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate > acetic acid [(1R,2R,4S,6S,9R,10S,13R,14S,16R)-2,16-dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-11,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] ester > [(1R,2R,4S,6S,9R,10S,13R,14S,16R)-2,16-dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-11,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate > [(1R,2R,4S,6S,9R,10S,13R,14S,16R)-2,16-dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-11,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate > [(1R,2R,4S,6S,9R,10S,13R,14S,16R)-14-(methoxymethyl)-5,5,9-trimethyl-2,16-bis(oxidanyl)-11,15-bis(oxidanylidene)-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] ethanoate > acetic acid [(1R,2R,4S,6S,9R,10S,13R,14S,16R)-2,16-dihydroxy-11,15-diketo-14-(methoxymethyl)-5,5,9-trimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] ester > InChI=1S/C23H34O7/c1-11(24)30-17-6-7-22(4)15(21(17,2)3)9-16(26)23-18(22)14(25)8-12(19(23)27)13(10-29-5)20(23)28/h12-13,15-19,26-27H,6-10H2,1-5H3/t12-,13-,15-,16-,17+,18+,19-,22-,23+/m1/s1 > VSLWCKLXFYPLJQ-SBFUQXITSA-N > 0.6 > 422.23045342 > C23H34O7 > 422.5 > CC(=O)OC1CCC2(C(C1(C)C)CC(C34C2C(=O)CC(C3O)C(C4=O)COC)O)C > CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)C[C@H]([C@]34[C@H]2C(=O)C[C@@H]([C@H]3O)[C@H](C4=O)COC)O)C > 110 > 422.23045342 > 0 > 30 > 9 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 12 1 6 10 31 5 11 32 5 14 35 5 18 27 5 13 2 6 22 3 5 8 19 5 9 24 6 $$$$