1-[(3S,9R,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea

Properties Image MNX_ID MNXM340122 reference chebi:125722 formula C34H46ClN5O8S global charge 0 mol weight 720.289 InChIKey XQVZVPLVZQHPJK-XSIZLMRRSA-N InChI InChI=1S/C34H46ClN5O8S/c1-21-18-40(22(2)20-41)33(42)29-17-27(36-34(43)37-32-24(4)38-48-25(32)5)12-15-30(29)47-23(3)9-7-8-16-46-31(21)19-39(6)49(44,45)28-13-10-26(35)11-14-28/h10-15,17,21-23,31,41H,7-9,16,18-20H2,1-6H3,(H2,36,37,43)/t21-,22-,23+,31+/m1/s1 SMILES CC1=NOC(C)=C1NC(=O)NC1=CC2=C(C=C1)O[C@@H](C)CCCCO[C@@H](CN(C)S(=O)(=O)C1=CC=C(Cl)C=C1)[C@H](C)CN([C@H](C)CO)C2=O MNX internals InChI (mnx) InChI=1/C34H46ClN5O8S/c1-21-18-40(22(2)20-41)33(42)29-17-27(36-34(43)37-32-24(4)38-48-25(32)5)12-15-30(29)47-23(3)9-7-8-16-46-31(21)19-39(6)49(44,45)28-13-10-26(35)11-14-28/h10-15,17,21-23,31,41H,7-9,16,18-20H2,1-6H3,(H2,36,37,43)/t21-,22-,23+,31+/m1/s1 SMILES (mnx) [CH3:1][C@@H:21]1[CH2:18][N:40]([C@H:22]([CH3:2])[CH2:20][OH:41])[C:33](=[O:42])[C:29]2=[CH:17][C:27]([N:36]=[C:34]([NH:37][C:32]3=[C:25]([CH3:5])[O:48][N:38]=[C:24]3[CH3:4])[OH:43])=[CH:12][CH:15]=[C:30]2[O:47][C@@H:23]([CH3:3])[CH2:9][CH2:7][CH2:8][CH2:16][O:46][C@H:31]1[CH2:19][N:39]([CH3:6])[S:49]([C:28]1=[CH:14][CH:11]=[C:26]([Cl:35])[CH:10]=[CH:13]1)(=[O:44])=[O:45]

Parent-child relations graph

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