algestone acetophenide

Properties Image MNX_ID MNXM33554 reference chebi:49327 formula C29H36O4 global charge 0 mol weight 448.603 InChIKey AHBKIEXBQNRDNL-FVCOMRFXSA-N InChI InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28-,29-/m1/s1 SMILES CC(=O)[C@@]12O[C@](C)(C3=CC=CC=C3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C MNX internals InChI (mnx) InChI=1/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28-,29-/m1/s1 SMILES (mnx) [CH3:1][C:18]([C@@:29]12[C@@H:25]([CH2:17][C@H:24]3[C@@H:22]4[CH2:11][CH2:10][C:20]5=[CH:16][C:21](=[O:31])[CH2:12][CH2:14][C@:26]5([CH3:2])[C@H:23]4[CH2:13][CH2:15][C@@:27]31[CH3:3])[O:32][C@@:28]([CH3:4])([C:19]1=[CH:8][CH:6]=[CH:5][CH:7]=[CH:9]1)[O:33]2)=[O:30]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0