Janthitrem G

Properties Image MNX_ID MNXM127005 reference chebi:231148 formula C39H51NO6 global charge 0 mol weight 629.838 InChIKey PGYSJEQVCATFBQ-HNUHRZRSSA-N InChI InChI=1S/C39H51NO6/c1-20(41)44-31-18-28-30(45-33(31)35(4,5)42)11-12-37(8)38(9)22(10-13-39(28,37)43)16-25-24-14-21-15-27-26(19-34(2,3)46-36(27,6)7)23(21)17-29(24)40-32(25)38/h14,17-19,22,27,30-31,33,40,42-43H,10-13,15-16H2,1-9H3/t22-,27-,30-,31+,33-,37+,38+,39+/m0/s1 SMILES CC(=O)O[C@@H]1C=C2[C@H](CC[C@@]3(C)[C@@]2(O)CC[C@H]2CC4=C(NC5=C4C=C4C[C@H]6C(=CC(C)(C)OC6(C)C)C4=C5)[C@@]23C)O[C@@H]1C(C)(C)O MNX internals InChI (mnx) InChI=1/C39H51NO6/c1-20(41)44-31-18-28-30(45-33(31)35(4,5)42)11-12-37(8)38(9)22(10-13-39(28,37)43)16-25-24-14-21-15-27-26(19-34(2,3)46-36(27,6)7)23(21)17-29(24)40-32(25)38/h14,17-19,22,27,30-31,33,40,42-43H,10-13,15-16H2,1-9H3/t22-,27-,30-,31+,33-,37+,38+,39+/m0/s1 SMILES (mnx) [CH3:1][C:20](=[O:41])[O:44][C@@H:31]1[CH:18]=[C:28]2[C@H:30]([CH2:11][CH2:12][C@:37]3([CH3:8])[C@:38]4([CH3:9])[C@@H:22]([CH2:10][CH2:13][C@@:39]23[OH:43])[CH2:16][C:25]2=[C:32]4[NH:40][C:29]3=[CH:17][C:23]4=[C:21]([CH:14]=[C:24]23)[CH2:15][C@H:27]2[C:26]4=[CH:19][C:34]([CH3:2])([CH3:3])[O:46][C:36]2([CH3:6])[CH3:7])[O:45][C@@H:33]1[C:35]([CH3:4])([CH3:5])[OH:42]

Parent-child relations graph

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