EIG
Summary
| Name: | Mitragynine pseudoindoxyl |
| Synonyms: | methyl (2E)-4-[(2S,2'S)-1'-butyl-4-methoxy-3-oxo-1,3-dihydrospiro[indole-2,3'-pyrrolidin]-2'-yl]-2-(methoxymethylidene)butanoate |
| Formula: | C23 H30 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 414.495 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl (2E)-2-[(1'S,4'R,6'S,7'S,8'aS)-6'-ethyl-4-methoxy-3-oxo-1,2',3,3',6',7',8',8'a-octahydro-5'H-spiro[indole-2,1'-indolizin]-7'-yl]-3-methoxyprop-2-enoate |
| OpenEye OEToolkits | 2.0.7 | methyl (~{E})-2-[(2~{S},8'~{a}~{S})-6'-ethyl-4-methoxy-3-oxidanylidene-spiro[1~{H}-indole-2,1'-3,5,6,7,8,8~{a}-hexahydro-2~{H}-indolizine]-7'-yl]-3-methoxy-prop-2-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC)C(=C\OC)\C1CC2N(CC1CC)CCC21Nc2cccc(OC)c2C1=O |
| InChI | InChI | 1.03 | InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(19(25)11-15(14)16(13-28-2)22(27)30-4)21(26)20-17(24-23)7-6-8-18(20)29-3/h6-8,13-15,19,24H,5,9-12H2,1-4H3/b16-13+/t14?,15-,19-,23-/m0/s1 |
| InChIKey | InChI | 1.03 | BAEJBRCYKACTAA-PAIVRBTDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H]1CN2CC[C@]3(Nc4cccc(OC)c4C3=O)[C@@H]2C[C@@H]1\C(=C/OC)C(=O)OC |
| SMILES | CACTVS | 3.385 | CC[CH]1CN2CC[C]3(Nc4cccc(OC)c4C3=O)[CH]2C[CH]1C(=COC)C(=O)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC1CN2CC[C@]3([C@@H]2CC1/C(=C\OC)/C(=O)OC)C(=O)c4c(cccc4OC)N3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C(=O)c4c(cccc4OC)N3 |
