| Properties | Image |
|---|
| MNX_ID | MNXM45762 |
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| reference | keggD:D06574 |
| formula | C31H39F7N4O5S |
| global charge | 0 |
| mol weight | 712.729 |
| InChIKey | YRFKYVWDPCOSTE-REWBLLDVSA-N |
| InChI | InChI=1S/C30H35F7N4O2.CH4O3S/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37;1-5(2,3)4/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3;1H3,(H,2,3,4)/t19-,25+,27-;/m1./s1 |
| SMILES | CC(=O)N1CCN([C@H]2CCN(C(=O)N(C)[C@H](C)C3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)[C@@H](C3=CC=C(F)C=C3C)C2)CC1.CS(=O)(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C30H35F7N4O2.CH4O3S/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37;1-5(2,3)4/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3;1H3,(H,2,3,4)/t19-,25+,27-;/m1./s1 |
 |
| SMILES (mnx) | [CH3:1][C:18]1=[C:26]([C@H:27]2[CH2:17][C@@H:25]([N:40]3[CH2:11][CH2:9][N:39]([C:20]([CH3:3])=[O:42])[CH2:10][CH2:12]3)[CH2:7][CH2:8][N:41]2[C:28]([N:38]([CH3:4])[C@H:19]([CH3:2])[C:21]2=[CH:14][C:22]([C:29]([F:32])([F:33])[F:34])=[CH:16][C:23]([C:30]([F:35])([F:36])[F:37])=[CH:15]2)=[O:43])[CH:6]=[CH:5][C:24]([F:31])=[CH:13]1.[CH3:44][S:48]([OH:45])(=[O:46])=[O:47] |
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