(1S,6S,8S,9E)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadeca-3,9-dien-2-one
PubChem CID: 14487537
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,6S,8S,9E)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadeca-3,9-dien-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C17H25NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDZSBCAXCDLESQ-LDMLGLOKSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -1.623 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.877 |
| Compound Name | (1S,6S,8S,9E)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadeca-3,9-dien-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 275.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 275.189 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 275.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1837304 |
| Inchi | InChI=1S/C17H25NO2/c1-12-9-13-11-15(19)14-5-3-7-18(2)8-4-6-17(13,14)16(20)10-12/h5,10,13,15,19H,3-4,6-9,11H2,1-2H3/b14-5-/t13-,15-,17-/m0/s1 |
| Smiles | CC1=CC(=O)[C@]/23CCCN(CC/C=C2/[C@H](C[C@@H]3C1)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Laurifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gunnera Perpensa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Petiveria Alliacea (Plant) Rel Props:Source_db:cmaup_ingredients