| Properties | Image |
|---|
| MNX_ID | MNXM161978 |
 |
| reference | keggD:D02207 |
| formula | C37H52Cl2N2O11 |
| global charge | 0 |
| mol weight | 771.732 |
| InChIKey | WMIZITXEJNQAQK-GGDSLZADSA-N |
| InChI | InChI=1S/C37H40N2O6.2ClH.5H2O/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33;;;;;;;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41);2*1H;5*1H2/t28-,29+;;;;;;;/m0......./s1 |
| SMILES | COC1=CC2=C3C=C1OC1=CC(=CC=C1O)C[C@@H]1C4=C(C=C(OC)C(O)=C4OC4=CC=C(C=C4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.Cl.O.O.O.O.O.[Cl-] |
MNX internals
| InChI (mnx) | InChI=1/C37H40N2O6.2ClH.5H2O/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33;;;;;;;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41);2*1H;5*1H2/t28-,29+;;;;;;;/m0......./s1 |
 |
| SMILES (mnx) | [CH3:1][N:38]1[CH2:14][CH2:12][C:24]2=[CH:19][C:32]([O:42][CH3:4])=[C:33]3[CH:21]=[C:27]2[C@@H:28]1[CH2:16][C:22]1=[CH:7][CH:10]=[C:26]([CH:9]=[CH:6]1)[O:44][C:37]1=[C:36]([O-:41])[C:34]([O:43][CH3:5])=[CH:20][C:25]2=[C:35]1[C@@H:29]([CH2:17][C:23]1=[CH:8][CH:11]=[C:30]([OH:40])[C:31](=[CH:18]1)[O:45]3)[N+:39]([CH3:2])([CH3:3])[CH2:15][CH2:13]2.[ClH:46].[ClH:47].[OH2:48].[OH2:49].[OH2:50].[OH2:51].[OH2:52] |
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