4-[(2S,3R,8R,10R)-3-hydroxy-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol
PubChem CID: 162877562
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.5 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 337.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(2S,3R,8R,10R)-3-hydroxy-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C21H35NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RNCWKUCWPBNWOH-SQBLYHGDSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -3.64 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.524 |
| Compound Name | 4-[(2S,3R,8R,10R)-3-hydroxy-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 333.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 333.267 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 333.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.630199199999999 |
| Inchi | InChI=1S/C21H35NO2/c1-5-16(2)14-17(3)8-6-7-9-21(24)20(22-4)15-18-10-12-19(23)13-11-18/h6,8,10-13,16-17,20-24H,5,7,9,14-15H2,1-4H3/t16-,17+,20+,21-/m1/s1 |
| Smiles | CC[C@@H](C)C[C@@H](C)C=CCC[C@H]([C@H](CC1=CC=C(C=C1)O)NC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Tridentata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clausena Heptaphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sarcomelicope Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stemona Japonica (Plant) Rel Props:Source_db:cmaup_ingredients