methyl (E)-2-[(2S,3S)-3-ethyl-8-methoxy-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxyprop-2-enoate
PubChem CID: 10741318
Connections displayed (default: 10).
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| Topological Polar Surface Area | 64.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 624.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (E)-2-[(2S,3S)-3-ethyl-8-methoxy-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxyprop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C23H27N2O4+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZLCULOWUOXBAJE-DCHMLSIZSA-O |
| Fcsp3 | 0.391304347826087 |
| Rotatable Bond Count | 6.0 |
| Compound Name | methyl (E)-2-[(2S,3S)-3-ethyl-8-methoxy-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxyprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 395.197 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 395.197 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 395.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.583893937931036 |
| Inchi | InChI=1S/C23H26N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-10,13-14,16H,5,11-12H2,1-4H3/p+1/b17-13+/t14-,16+/m1/s1 |
| Smiles | CC[C@@H]1C[N+]2=C(C[C@@H]1/C(=C\OC)/C(=O)OC)C3=C(C=C2)C4=C(N3)C=CC=C4OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anthyllis Onobrychoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cryptocarya Lividula (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Pannonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ixeris Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Knautia Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Mitragyna Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Picris Conyzoides (Plant) Rel Props:Source_db:cmaup_ingredients