(2S)-4-[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-3-butyn-2-ol

Properties Image MNX_ID MNXM171212 reference chebi:95751 formula C32H38N2O5S global charge 0 mol weight 562.732 InChIKey AXBJPSYRCLUHNL-TXHDDHBJSA-N InChI InChI=1S/C32H38N2O5S/c1-23-19-34(24(2)22-35)40(37,38)32-17-14-26(11-10-25(3)36)18-30(32)39-31(23)21-33(4)20-27-12-15-29(16-13-27)28-8-6-5-7-9-28/h5-9,12-18,23-25,31,35-36H,19-22H2,1-4H3/t23-,24+,25-,31+/m0/s1 SMILES C[C@H](O)C#CC1=CC2=C(C=C1)S(=O)(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)CC1=CC=C(C3=CC=CC=C3)C=C1)O2 MNX internals InChI (mnx) InChI=1/C32H38N2O5S/c1-23-19-34(24(2)22-35)40(37,38)32-17-14-26(11-10-25(3)36)18-30(32)39-31(23)21-33(4)20-27-12-15-29(16-13-27)28-8-6-5-7-9-28/h5-9,12-18,23-25,31,35-36H,19-22H2,1-4H3/t23-,24+,25-,31+/m0/s1 SMILES (mnx) [CH3:1][C@H:23]1[CH2:19][N:34]([C@H:24]([CH3:2])[CH2:22][OH:35])[S:40](=[O:37])(=[O:38])[C:32]2=[C:30]([CH:18]=[C:26]([C:11]#[C:10][C@H:25]([CH3:3])[OH:36])[CH:14]=[CH:17]2)[O:39][C@@H:31]1[CH2:21][N:33]([CH3:4])[CH2:20][C:27]1=[CH:13][CH:16]=[C:29]([C:28]2=[CH:8][CH:6]=[CH:5][CH:7]=[CH:9]2)[CH:15]=[CH:12]1

Parent-child relations graph

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