(11R,12R)-11-methyl-11-oxido-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene
PubChem CID: 118718876
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| Compound Synonyms | CHEMBL3350387 |
|---|---|
| Topological Polar Surface Area | 73.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (11R,12R)-11-methyl-11-oxido-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene, 2,2,2-trifluoroacetic acid |
| Prediction Hob | 1.0 |
| Molecular Formula | C20H18F3NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OXPULTLJRYLGDW-HNJSCFAESA-N |
| Fcsp3 | 0.35 |
| Logs | -1.167 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.31 |
| Compound Name | (11R,12R)-11-methyl-11-oxido-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene, 2,2,2-trifluoroacetic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 409.114 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 409.114 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 409.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.968138896551725 |
| Inchi | InChI=1S/C18H17NO3.C2HF3O2/c1-19(20)7-6-12-9-15-18(22-10-21-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17, 3-2(4,5)1(6)7/h2-5,9,14H,6-8,10H2,1H3, (H,6,7)/t14-,19-, /m1./s1 |
| Smiles | C[N@+]1(CCC2=CC3=C(C4=C2[C@H]1CC5=CC=CC=C54)OCO3)[O-].C(=O)(C(F)(F)F)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neolitsea Dealbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all