(1R,9R,16R,18R,21S)-12-methyl-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
PubChem CID: 145983644
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| Compound Synonyms | CHEMBL4250940 |
|---|---|
| Topological Polar Surface Area | 52.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,9R,16R,18R,21S)-12-methyl-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C21H26N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WHGVBUUDZLTMQW-SRRBXEMYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.69 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.312 |
| Compound Name | (1R,9R,16R,18R,21S)-12-methyl-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.199 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4628962 |
| Inchi | InChI=1S/C21H26N2O2/c1-23-11-4-7-19-8-9-21(15(13-19)17(24)25)20(10-12-23,18(19)23)14-5-2-3-6-16(14)22-21/h2-3,5-6,15,18,22H,4,7-13H2,1H3/t15-,18-,19+,20+,21+,23?/m0/s1 |
| Smiles | C[N+]12CCC[C@@]34[C@H]1[C@@]5(CC2)C6=CC=CC=C6N[C@]5(CC3)[C@@H](C4)C(=O)[O-] |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kopsia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients