| Properties | Image |
|---|
| MNX_ID | MNXM103875 |
 |
| reference | chebi:70404 |
| formula | C25H31N3O5 |
| global charge | 0 |
| mol weight | 453.539 |
| InChIKey | QVBARITWSQCBBV-QBDGMKJCSA-N |
| InChI | InChI=1S/C25H31N3O5/c1-22(2)11-16(29)19-17(33-22)8-7-15-20(19)26-21(30)25(15)12-24(28(31)32)13-27-9-5-6-14(27)10-18(24)23(25,3)4/h7-8,14,18H,5-6,9-13H2,1-4H3,(H,26,30)/t14-,18+,24-,25-/m0/s1 |
| SMILES | CC1(C)CC(=O)C2=C(C=CC3=C2NC(=O)[C@]32C[C@]3([N+](=O)[O-])CN4CCC[C@H]4C[C@@H]3C2(C)C)O1 |
MNX internals
| InChI (mnx) | InChI=1/C25H31N3O5/c1-22(2)11-16(29)19-17(33-22)8-7-15-20(19)26-21(30)25(15)12-24(28(31)32)13-27-9-5-6-14(27)10-18(24)23(25,3)4/h7-8,14,18H,5-6,9-13H2,1-4H3,(H,26,30)/t14-,18+,24-,25-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:22]1([CH3:2])[CH2:11][C:16](=[O:29])[C:19]2=[C:17]([CH:8]=[CH:7][C:15]3=[C:20]2[N:26]=[C:21]([OH:30])[C@:25]32[CH2:12][C@:24]3([N+:28]([O-:31])=[O:32])[CH2:13][N:27]4[CH2:9][CH2:5][CH2:6][C@H:14]4[CH2:10][C@@H:18]3[C:23]2([CH3:3])[CH3:4])[O:33]1 |
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