(2R)-2-[(4S,5R)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

Properties Image MNX_ID MNXM170265 reference chebi:127166 formula C31H36N2O5S global charge 0 mol weight 548.705 InChIKey HMUARYDFQRHBAD-BBANNHEPSA-N InChI InChI=1S/C31H36N2O5S/c1-23-19-33(24(2)22-34)39(35,36)31-17-15-25(14-16-27-12-8-9-13-28(27)37-4)18-29(31)38-30(23)21-32(3)20-26-10-6-5-7-11-26/h5-13,15,17-18,23-24,30,34H,19-22H2,1-4H3/t23-,24+,30-/m0/s1 SMILES COC1=CC=CC=C1C#CC1=CC2=C(C=C1)S(=O)(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)CC1=CC=CC=C1)O2 MNX internals InChI (mnx) InChI=1/C31H36N2O5S/c1-23-19-33(24(2)22-34)39(35,36)31-17-15-25(14-16-27-12-8-9-13-28(27)37-4)18-29(31)38-30(23)21-32(3)20-26-10-6-5-7-11-26/h5-13,15,17-18,23-24,30,34H,19-22H2,1-4H3/t23-,24+,30-/m0/s1 SMILES (mnx) [CH3:1][C@H:23]1[CH2:19][N:33]([C@H:24]([CH3:2])[CH2:22][OH:34])[S:39](=[O:35])(=[O:36])[C:31]2=[C:29]([CH:18]=[C:25]([C:14]#[C:16][C:27]3=[CH:12][CH:8]=[CH:9][CH:13]=[C:28]3[O:37][CH3:4])[CH:15]=[CH:17]2)[O:38][C@H:30]1[CH2:21][N:32]([CH3:3])[CH2:20][C:26]1=[CH:10][CH:6]=[CH:5][CH:7]=[CH:11]1

Parent-child relations graph

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