[(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] (E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate
PubChem CID: 163028599
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] (E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C21H37NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YRZCHFOUTWAZDC-KPYLDMOFSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.524 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.862 |
| Compound Name | [(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] (E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 351.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 351.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 351.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.2193922 |
| Inchi | InChI=1S/C21H37NO3/c1-14(9-10-23)7-6-8-15(2)21(24)25-20-11-18-16(3)12-22(5)13-19(18)17(20)4/h8,14,16-20,23H,6-7,9-13H2,1-5H3/b15-8+/t14-,16-,17-,18-,19-,20+/m0/s1 |
| Smiles | C[C@H]1CN(C[C@@H]2[C@H]1C[C@H]([C@H]2C)OC(=O)/C(=C/CC[C@H](C)CCO)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eugenia Edulis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Incarvillea Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mucuna Birdwoodiana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Picrasma Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rohdea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients