(6Ar)-Roemerine
PubChem CID: 54580921
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| Compound Synonyms | (6Ar)-Roemerine, CHEMBL1257830 |
|---|---|
| Topological Polar Surface Area | 59.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12R)-11-methyl-3,5-dioxa-11-azapentacyclo[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 | C20H18F3NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OFYPLELITXFTED-PFEQFJNWSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.655 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.812 |
| Compound Name | (6Ar)-Roemerine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 393.119 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 393.119 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 393.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.745881057142858 |
| Inchi | InChI=1S/C18H17NO2.C2HF3O2/c1-19-7-6-12-9-15-18(21-10-20-15)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-, /m1./s1 |
| Smiles | CN1CCC2=CC3=C(C4=C2[C@H]1CC5=CC=CC=C54)OCO3.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