| Properties | Image |
|---|
| MNX_ID | MNXM155701 |
 |
| reference | keggD:D10116 |
| formula | C58H70Cl2F2N2O13S |
| global charge | 0 |
| mol weight | 1144.168 |
| InChIKey | NOJBHZIZNPMQRT-CBASKZFISA-N |
| InChI | InChI=1S/2C29H33ClFNO4.H2O4S.H2O/c2*1-18-13-21(10-11-23(18)28(34)35)25-8-6-5-7-24(25)19(2)36-17-22(33)16-32-29(3,4)15-20-9-12-26(30)27(31)14-20;1-5(2,3)4;/h2*5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35);(H2,1,2,3,4);1H2/t2*19-,22-;;/m11../s1 |
| SMILES | CC1=CC(C2=CC=CC=C2[C@@H](C)OC[C@H](O)CNC(C)(C)CC2=CC(F)=C(Cl)C=C2)=CC=C1C(=O)O.CC1=CC(C2=CC=CC=C2[C@@H](C)OC[C@H](O)CNC(C)(C)CC2=CC(F)=C(Cl)C=C2)=CC=C1C(=O)O.O.O=S(=O)(O)O |
MNX internals
| InChI (mnx) | InChI=1/2C29H33ClFNO4.H2O4S.H2O/c2*1-18-13-21(10-11-23(18)28(34)35)25-8-6-5-7-24(25)19(2)36-17-22(33)16-32-29(3,4)15-20-9-12-26(30)27(31)14-20;1-5(2,3)4;/h2*5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35);(H2,1,2,3,4);1H2/t2*19-,22-;;/m11../s1 |
 |
| SMILES (mnx) | [CH3:1][C:18]1=[C:23]([C:28]([OH:34])=[O:35])[CH:11]=[CH:10][C:21]([C:25]2=[CH:8][CH:6]=[CH:5][CH:7]=[C:24]2[C@@H:19]([CH3:2])[O:36][CH2:17][C@@H:22]([CH2:16][NH:32][C:29]([CH3:3])([CH3:4])[CH2:15][C:20]2=[CH:14][C:27]([F:31])=[C:26]([Cl:30])[CH:12]=[CH:9]2)[OH:33])=[CH:13]1.[CH3:37][C:54]1=[C:59]([C:64]([OH:70])=[O:71])[CH:47]=[CH:46][C:57]([C:61]2=[CH:44][CH:42]=[CH:41][CH:43]=[C:60]2[C@@H:55]([CH3:38])[O:72][CH2:53][C@@H:58]([CH2:52][NH:68][C:65]([CH3:39])([CH3:40])[CH2:51][C:56]2=[CH:50][C:63]([F:67])=[C:62]([Cl:66])[CH:48]=[CH:45]2)[OH:69])=[CH:49]1.[OH2:78].[OH:73][S:77]([OH:74])(=[O:75])=[O:76] |
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