Untitled Document-5 Mrv1652305271900202D 28 31 0 0 0 0 999 V2000 -2.1951 -0.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1951 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4806 -1.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7662 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7662 -0.4728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4806 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 -1.7103 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6628 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 -0.4728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0517 -0.0603 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3772 -0.0603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3772 0.7647 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6628 1.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 0.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1619 -0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6468 0.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1619 1.0196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4022 1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7662 0.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 0.3522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 -0.8853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 -0.8853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9096 1.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 -2.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 2.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7383 2.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9096 -1.7103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 12 18 1 1 0 0 0 5 19 1 1 0 0 0 9 20 1 1 0 0 0 10 21 1 6 0 0 0 11 22 1 6 0 0 0 17 23 1 6 0 0 0 7 24 1 6 0 0 0 17 25 1 1 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 2 28 2 0 0 0 0 M END > FDB022754 > foodb > [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C > InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1 > FRQMUZJSZHZSGN-HBNHAYAOSA-N > C22H32O3 > 344.4877 > 344.23514489 > 3 > 57 > 40.073591801354276 > 1 > 1 > 0 > 1 > (1S,2R,8S,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one > 3.52 > 3.6881983740000015 > -4.35 > 0 > 4 > 0 > 17.60796918470648 > 12.699646357350076 > -3.804965370680798 > 54.37 > 98.65389999999998 > 1 > 1 > 1.54e-02 g/l > (1S,2R,8S,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one > 0 > FDB022754 > Medroxyprogesterone $$$$