| Properties | Image |
|---|
| MNX_ID | MNXM14668 |
 |
| reference | chebi:144408 |
| formula | C38H52ClN3O15 |
| global charge | 0 |
| mol weight | 826.293 |
| InChIKey | PULZTTSKUYCAPJ-GGHJJXNBSA-N |
| InChI | InChI=1S/C38H52ClN3O15/c1-17(2)34(47)55-26-14-27(44)42(33-30(46)29(45)31(56-35(40)48)24(16-43)53-33)21-12-20(13-22(51-6)28(21)39)11-18(3)9-8-10-25(52-7)38(50)15-23(54-36(49)41-38)19(4)32-37(26,5)57-32/h8-10,12-13,17,19,23-26,29-33,43,45-46,50H,11,14-16H2,1-7H3,(H2,40,48)(H,41,49)/b10-8+,18-9+/t19-,23+,24-,25-,26+,29-,30-,31-,32+,33-,37+,38+/m1/s1 |
| SMILES | COC1=C(Cl)C2=CC(=C1)C/C(C)=C/C=C/[C@@H](OC)[C@@]1(O)C[C@H](OC(=O)N1)[C@@H](C)[C@@H]1O[C@@]1(C)[C@@H](OC(=O)C(C)C)CC(=O)N2[C@@H]1O[C@H](CO)[C@@H](OC(N)=O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C38H52ClN3O15/c1-17(2)34(47)55-26-14-27(44)42(33-30(46)29(45)31(56-35(40)48)24(16-43)53-33)21-12-20(13-22(51-6)28(21)39)11-18(3)9-8-10-25(52-7)38(50)15-23(54-36(49)41-38)19(4)32-37(26,5)57-32/h8-10,12-13,17,19,23-26,29-33,43,45-46,50H,11,14-16H2,1-7H3,(H2,40,48)(H,41,49)/b10-8+,18-9+/t19-,23+,24-,25-,26+,29-,30-,31-,32+,33-,37+,38+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:17]([CH3:2])[C:34](=[O:47])[O:55][C@H:26]1[CH2:14][C:27](=[O:44])[N:42]([C@H:33]2[C@H:30]([OH:46])[C@@H:29]([OH:45])[C@H:31]([O:56][C:35](=[NH:40])[OH:48])[C@@H:24]([CH2:16][OH:43])[O:53]2)[C:21]2=[C:28]([Cl:39])[C:22]([O:51][CH3:6])=[CH:13][C:20](=[CH:12]2)[CH2:11]/[C:18]([CH3:3])=[CH:9]/[CH:8]=[CH:10]/[C@@H:25]([O:52][CH3:7])[C@@:38]2([OH:50])[CH2:15][C@@H:23]([C@@H:19]([CH3:4])[C@H:32]3[C@@:37]1([CH3:5])[O:57]3)[O:54][C:36]([OH:49])=[N:41]2 |
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