1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea

Properties Image MNX_ID MNXM341737 reference chebi:124050 formula C31H46N4O5 global charge 0 mol weight 554.732 InChIKey KAHNNCGHTWSOBA-HGPRPZRGSA-N InChI InChI=1S/C31H46N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,36H,10-12,17,19-21H2,1-6H3,(H,32,38)/t22-,23-,24-,29+/m0/s1 SMILES C[C@H]1CCCCO[C@H](CN(C)C(=O)NC2=CC=CC=C2)[C@@H](C)CN([C@@H](C)CO)C(=O)C2=C(C=CC(N(C)C)=C2)O1 MNX internals InChI (mnx) InChI=1/C31H46N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,36H,10-12,17,19-21H2,1-6H3,(H,32,38)/t22-,23-,24-,29+/m0/s1 SMILES (mnx) [CH3:1][C@H:22]1[CH2:19][N:35]([C@@H:23]([CH3:2])[CH2:21][OH:36])[C:30](=[O:37])[C:27]2=[CH:18][C:26]([N:33]([CH3:4])[CH3:5])=[CH:15][CH:16]=[C:28]2[O:40][C@@H:24]([CH3:3])[CH2:12][CH2:10][CH2:11][CH2:17][O:39][C@@H:29]1[CH2:20][N:34]([CH3:6])[C:31](=[N:32][C:25]1=[CH:13][CH:8]=[CH:7][CH:9]=[CH:14]1)[OH:38]

Parent-child relations graph

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