Marvin 11131214212D 37 41 0 0 1 0 999 V2000 12.4181 -8.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7036 -8.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9892 -8.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2746 -8.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5601 -7.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2746 -7.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9892 -7.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4181 -6.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4021 -6.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9172 -7.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7036 -7.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1325 -7.3489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1325 -8.1739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4181 -7.7614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4181 -6.9364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1325 -6.5239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9172 -6.2689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5601 -8.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8456 -8.9989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7036 -6.5239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9172 -5.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2028 -5.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6317 -5.8564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1325 -5.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6317 -5.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3462 -6.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3462 -7.0939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0607 -5.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9891 -6.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2842 -4.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5666 -5.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5602 -6.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2715 -6.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9955 -5.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8553 -4.8574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1377 -5.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8553 -4.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 0 0 0 0 14 11 1 0 0 0 0 14 12 1 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 3 7 1 0 0 0 0 4 18 1 0 0 0 0 18 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 11 2 0 0 0 0 11 20 1 0 0 0 0 20 8 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 16 12 1 0 0 0 0 17 9 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 6 0 0 0 14 15 1 1 0 0 0 17 23 1 6 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 21 22 2 0 0 0 0 16 24 1 1 0 0 0 21 25 1 0 0 0 0 27 26 2 0 0 0 0 28 26 1 0 0 0 0 23 26 1 0 0 0 0 20 29 1 1 0 0 0 33 29 2 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 30 34 2 0 0 0 0 31 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 M END > CHEBI:71025 > ulipristal acetate > A 20-oxo steroid obtained by acetylation of the 17-hydroxy group of (11β,17α)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-ol (ulipristal). A selective progesterone receptor modulator, which is employed as an emergency contraceptive. > 3 > CDB 2914; 17-Acetoxy-11-(4-N,N-dimethylaminophenyl)pregna-4,9-diene-3,20-dione; (11beta,17alpha)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-yl acetate > 17beta-acetyl-11beta-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17alpha-yl acetate > Ella > C30H37NO4 > 475.61910 > 475.27226 > 0 > [H][C@@]12CCC3=CC(=O)CCC3=C1[C@H](C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(C)=O)C(C)=O)c1ccc(cc1)N(C)C > InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1 > OOLLAFOLCSJHRE-ZHAKMVSLSA-N > 126784-99-4 > 6946364 > 126784-99-4 > D09687 > Ulipristal_acetate > 21153722; 21568368; 21666089; 22154199; 22296075; 22296076; 22415029; 22568731; 22629083; 22681335; 22740493; 22770536; 22770793; 22816245; 22844281; 22873821; 22900810; 22901974; 22903240; 23018219; 23040122; 23040126; 23050729; 23110788; 23125326 $$$$