7-Hydroxy-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
PubChem CID: 5316531
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 478.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C16H25NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QSNCUGULHPBRGR-UHFFFAOYSA-N |
| Fcsp3 | 0.9375 |
| Logs | -2.436 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.147 |
| Compound Name | 7-Hydroxy-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 279.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 279.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 279.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.614956 |
| Inchi | InChI=1S/C16H25NO3/c1-8(2)10-11-14(18)20-12(10)13-15(3)9(7-17(13)4)5-6-16(11,15)19/h8-13,19H,5-7H2,1-4H3 |
| Smiles | CC(C)C1C2C3C4(C(CCC4(C1C(=O)O2)O)CN3C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Chacoense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Solanum Demissum (Plant) Rel Props:Source_db:cmaup_ingredients