sodium(E)-((1R,4aS,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-1-(2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl)decahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate

Properties Image MNX_ID MNXM108970 reference chebi:69287 formula C25H37NaO6S global charge 0 mol weight 488.622 InChIKey NNXRQZJLAXDULG-NAVIIXIYSA-M InChI InChI=1S/C25H38O6S.Na/c1-23(2)11-5-12-25(4)20(23)10-13-24(3)19(8-6-17-14-22(26)30-15-17)18(7-9-21(24)25)16-31-32(27,28)29;/h14,16,19-21H,5-13,15H2,1-4H3,(H,27,28,29);/q;+1/p-1/b18-16+;/t19-,20-,21-,24+,25-;/m0./s1 SMILES CC1(C)CCC[C@]2(C)[C@H]3CC/C(=C\OS(=O)(=O)[O-])[C@H](CCC4=CC(=O)OC4)[C@@]3(C)CC[C@@H]12.[Na+] MNX internals InChI (mnx) InChI=1/C25H38O6S.Na/c1-23(2)11-5-12-25(4)20(23)10-13-24(3)19(8-6-17-14-22(26)30-15-17)18(7-9-21(24)25)16-31-32(27,28)29;/h14,16,19-21H,5-13,15H2,1-4H3,(H,27,28,29);/q;+1/b18-16+;/t19-,20-,21-,24+,25-;/m0./s1 SMILES (mnx) [CH3:1][C:23]1([CH3:2])[CH2:11][CH2:5][CH2:12][C@@:25]2([CH3:4])[C@H:20]1[CH2:10][CH2:13][C@:24]1([CH3:3])[C@@H:19]([CH2:8][CH2:6][C:17]3=[CH:14][C:22](=[O:26])[O:30][CH2:15]3)/[C:18](=[CH:16]/[O:31][S:32]([OH:27])(=[O:28])=[O:29])[CH2:7][CH2:9][C@@H:21]12.[Na+:33]

Parent-child relations graph

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