Ketcher 01052218062D 1 1.00000 0.00000 0 37 40 0 1 0 999 V2000 -2.0641 0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9301 -0.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0641 -1.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 -1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 -1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 -0.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 1.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 1.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 -0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9389 0.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 0.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 -2.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 -0.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 -0.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 0.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 2.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -0.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8153 2.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8153 1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6812 3.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 3.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 2.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9491 3.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 2.0714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9301 -1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7961 -1.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 -1.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 -2.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 3.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 4.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 2.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 1.5714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7961 0.2624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17 18 1 0 0 0 18 27 1 0 0 0 18 8 1 0 0 0 17 15 1 0 0 0 17 9 1 0 0 0 13 7 1 0 0 0 13 6 1 0 0 0 15 13 1 0 0 0 15 5 1 0 0 0 6 4 1 0 0 0 6 11 1 1 0 0 6 1 1 0 0 0 10 27 1 0 0 0 7 8 1 0 0 0 10 9 1 0 0 0 31 5 1 0 0 0 4 3 1 0 0 0 4 31 1 0 0 0 2 1 1 0 0 0 29 3 1 0 0 0 29 2 1 0 0 0 4 12 1 6 0 0 13 14 1 6 0 0 15 16 1 1 0 0 17 20 1 6 0 0 18 19 1 1 0 0 35 33 1 0 0 0 35 26 1 0 0 0 33 25 1 0 0 0 25 27 1 0 0 0 21 26 1 0 0 0 23 21 1 0 0 0 21 22 1 0 0 0 25 24 1 6 0 0 27 28 1 6 0 0 29 30 1 6 0 0 31 32 2 0 0 0 33 34 1 1 0 0 35 36 1 1 0 0 2 37 1 6 0 0 M END > CHEBI:188997 > 28-norcastasterone > 2 > 28-norcastasterone > C27H46O5 > 450.660 > 450.33452 > 0 > C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC([C@]2(C[C@@H]([C@@H]1O)O)[H])=O)[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C > InChI=1S/C27H46O5/c1-14(2)10-23(30)25(32)15(3)17-6-7-18-16-11-21(28)20-12-22(29)24(31)13-27(20,5)19(16)8-9-26(17,18)4/h14-20,22-25,29-32H,6-13H2,1-5H3/t15-,16-,17+,18-,19-,20+,22-,23+,24+,25+,26+,27+/m0/s1 > YNZRNENZMVIPBX-SCLBUMFYSA-N > CPD-25286 > 22170941 $$$$