(1S,12S)-23,23-dimethyl-5,7,17-trioxa-23-azoniahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene
PubChem CID: 45266443
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL538357 |
|---|---|
| Topological Polar Surface Area | 27.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 551.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P08908, P08684 |
| Iupac Name | (1S,12S)-23,23-dimethyl-5,7,17-trioxa-23-azoniahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene, chloride |
| Prediction Hob | 1.0 |
| Molecular Formula | C21H22ClNO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GLCGPUDWOPXBAY-HLRBRJAUSA-M |
| Fcsp3 | 0.4285714285714285 |
| Logs | -1.183 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.911 |
| Compound Name | (1S,12S)-23,23-dimethyl-5,7,17-trioxa-23-azoniahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene, chloride |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 371.129 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.129 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 371.9 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.528295261538463 |
| Inchi | InChI=1S/C21H22NO3.ClH/c1-22(2)18-6-13-7-20-21(25-11-24-20)8-17(13)19(22)5-12-3-14-9-23-10-15(14)4-16(12)18, /h3-4,7-8,18-19H,5-6,9-11H2,1-2H3, 1H/q+1, /p-1/t18-,19-, /m0./s1 |
| Smiles | C[N+]1([C@H]2CC3=CC4=C(COC4)C=C3[C@@H]1CC5=CC6=C(C=C25)OCO6)C.[Cl-] |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eschscholzia Californica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all