methyl (E)-2-[(2S,3R,7aR,12bR)-3-ethenyl-7a-hydroxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
PubChem CID: 155511383
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| Compound Synonyms | CHEMBL4435448, BDBM50531265 |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (E)-2-[(2S,3R,7aR,12bR)-3-ethenyl-7a-hydroxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C22H26N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AWIMFNRKWCFEBE-BRSGZFOASA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.831 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.562 |
| Compound Name | methyl (E)-2-[(2S,3R,7aR,12bR)-3-ethenyl-7a-hydroxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 382.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3250234285714297 |
| Inchi | InChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(26)17-7-5-6-8-18(17)23-20(22)19(24)11-15(14)16(13-27-2)21(25)28-3/h4-8,13-15,19,26H,1,9-12H2,2-3H3/b16-13+/t14-,15-,19+,22+/m0/s1 |
| Smiles | CO/C=C(\[C@H]1C[C@@H]2C3=NC4=CC=CC=C4[C@@]3(CCN2C[C@@H]1C=C)O)/C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients