methyl (E)-2-[(6'R)-6'-ethyl-4'-oxido-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizin-4-ium]-7'-yl]-3-methoxyprop-2-enoate
PubChem CID: 5319410
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 709.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (E)-2-[(6'R)-6'-ethyl-4'-oxido-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizin-4-ium]-7'-yl]-3-methoxyprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C22H28N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UQZWROIYWUBTCH-YGMNELGESA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -1.793 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.336 |
| Compound Name | methyl (E)-2-[(6'R)-6'-ethyl-4'-oxido-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizin-4-ium]-7'-yl]-3-methoxyprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.2 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.456448448275863 |
| Inchi | InChI=1S/C22H28N2O5/c1-4-14-12-24(27)10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-28-2)20(25)29-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15?,19?,22?,24?/m0/s1 |
| Smiles | CC[C@H]1C[N+]2(CCC3(C2CC1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4NC3=O)[O-] |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Uncaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all