(1'R,2S,4R)-10-methoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohex-2-ene]-1',11-diol
PubChem CID: 101140029
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1'R,2S,4R)-10-methoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohex-2-ene]-1',11-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C18H23NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XXPUHUHGYZFFIO-JCGVRSQUSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -1.223 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.86 |
| Compound Name | (1'R,2S,4R)-10-methoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohex-2-ene]-1',11-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 301.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 301.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 301.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1674113818181824 |
| Inchi | InChI=1S/C18H23NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3,6,9,12-13,20-21H,4-5,7-8,10H2,1-2H3/t12-,13+,18-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@H]1C[C@]34CC[C@H](C=C4)O)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cryptocarya Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients