| Properties | Image |
|---|
| MNX_ID | MNXM12306 |
 |
| reference | metacycM:CPD1G-130 |
| formula | C27H40N4O14S |
| global charge | 0 |
| mol weight | 676.698 |
| InChIKey | DUKFQTJTBSIGQL-JHRDNDSMSA-N |
| InChI | InChI=1S/C27H40N4O14S/c1-8-10(3)30-13(9(2)26(43)31(30)25(8)42)7-46-6-12(28-11(4)33)24(41)29-15-17(35)16(34)14(5-32)44-27(15)45-23-21(39)19(37)18(36)20(38)22(23)40/h12,14-23,27,32,34-40H,5-7H2,1-4H3,(H,28,33)(H,29,41)/t12-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23-,27+/m0/s1 |
| SMILES | CC(=O)N[C@@H](CSCC1=C(C)C(=O)N2C(=O)C(C)=C(C)N12)C(=O)N[C@H]1[C@@H](O[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C27H40N4O14S/c1-8-10(3)30-13(9(2)26(43)31(30)25(8)42)7-46-6-12(28-11(4)33)24(41)29-15-17(35)16(34)14(5-32)44-27(15)45-23-21(39)19(37)18(36)20(38)22(23)40/h12,14-23,27,32,34-40H,5-7H2,1-4H3,(H,28,33)(H,29,41)/t12-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23-,27+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:8]1=[C:10]([CH3:3])[N:30]2[C:13]([CH2:7][S:46][CH2:6][C@@H:12]([C:24](=[N:29][C@@H:15]3[C@@H:17]([OH:35])[C@H:16]([OH:34])[C@@H:14]([CH2:5][OH:32])[O:44][C@@H:27]3[O:45][C@H:23]3[C@H:21]([OH:39])[C@@H:19]([OH:37])[C@H:18]([OH:36])[C@@H:20]([OH:38])[C@H:22]3[OH:40])[OH:41])[N:28]=[C:11]([CH3:4])[OH:33])=[C:9]([CH3:2])[C:26](=[O:43])[N:31]2[C:25]1=[O:42] |
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