Ketcher 01131714052D 1 1.00000 0.00000 0 33 36 0 1 0 999 V2000 5.7450 -5.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7450 -6.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6115 -6.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4779 -6.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4779 -5.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6115 -4.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3443 -6.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2108 -6.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2108 -5.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3443 -4.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0771 -4.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0771 -3.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2108 -3.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3443 -3.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9436 -5.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8100 -4.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8100 -3.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9436 -3.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0771 -2.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4779 -4.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1112 -7.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1118 -7.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2108 -2.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6765 -3.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6763 -2.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7359 -7.0924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3443 -5.6257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0771 -5.6257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2108 -4.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3444 -1.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3443 -0.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4779 -2.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5429 -3.6289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 5 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 10 1 0 0 0 11 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 12 1 0 0 0 12 19 1 1 0 0 5 20 1 1 0 0 3 21 1 0 0 0 3 22 1 0 0 0 13 23 1 1 0 0 17 24 1 0 0 0 24 25 2 0 0 0 4 26 1 6 0 0 10 27 1 6 0 0 11 28 1 6 0 0 9 29 1 1 0 0 31 30 2 0 0 0 32 30 1 0 0 0 23 30 1 0 0 0 24 33 1 0 0 0 M END > CHEBI:132487 > hyrtial > A scalarane sesterterpenoid with formula C26H40O3, originally isolated from the marine sponge Hyrtios erecta. > 3 > 12beta-acetoxy-25-nor-16-scalaren-24-al; (4aS,4bR,6R,6aR,10aS,10bR,12aS)-8-formyl-1,1,4a,6a,10b-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadecahydrochrysen-6-yl acetate > C26H40O3 > 400.595 > 400.29775 > 0 > C1CC([C@]2([C@](C1)([C@@]3([C@@](CC2)([C@]4([C@]([C@@H](C3)OC(=O)C)(CC(=CC4)C(=O)[H])C)[H])C)[H])C)[H])(C)C > InChI=1S/C26H40O3/c1-17(28)29-22-14-21-24(4)12-7-11-23(2,3)19(24)10-13-25(21,5)20-9-8-18(16-27)15-26(20,22)6/h8,16,19-22H,7,9-15H2,1-6H3/t19-,20-,21+,22+,24-,25-,26+/m0/s1 > PTMXVTMFEPDKJQ-GAZMYWJLSA-N > 97889-56-0 > 97889-56-0 > 26364855; 3572416; 3838939 $$$$