| Properties | Image |
|---|
| MNX_ID | MNXM1371435 |
 |
| reference | metacycM:RAUCAFFRICINE |
| formula | C27H32N2O8 |
| global charge | 0 |
| mol weight | 512.559 |
| InChIKey | OSJPGOJPRNTSHP-MAJWLLCFSA-N |
| InChI | InChI=1S/C27H32N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-22,24-26,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16+,17+,18-,19?,20-,21+,22-,24-,25-,26+,27?/m1/s1 |
| SMILES | C/C=C1\[C@H]2C[C@H]3C4=NC5=CC=CC=C5C45C[C@@H](C2[C@H]5OC(C)=O)N3[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C27H32N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-22,24-26,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16+,17+,18-,19?,20-,21+,22-,24-,25-,26+,27?/m1/s1 |
 |
| SMILES (mnx) | [CH3:1]/[CH:3]=[C:12]1\[C@H:13]2[CH2:8][C@H:16]3[C:23]4=[N:28][C:15]5=[CH:7][CH:5]=[CH:4][CH:6]=[C:14]5[C:27]45[CH2:9][C@@H:17]([CH:19]2[C@H:24]5[O:35][C:11]([CH3:2])=[O:31])[N:29]3[C@@H:25]1[O:37][C@H:26]1[C@H:22]([OH:34])[C@@H:21]([OH:33])[C@H:20]([OH:32])[C@@H:18]([CH2:10][OH:30])[O:36]1 |
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