(5S,6S,13R)-13-[(2S)-3-hydroxy-2-methylpropyl]-1-azatricyclo[7.3.1.05,13]trideca-8,10-dien-6-ol
PubChem CID: 163056435
Connections displayed (default: 10).
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| Topological Polar Surface Area | 43.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 404.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5S,6S,13R)-13-[(2S)-3-hydroxy-2-methylpropyl]-1-azatricyclo[7.3.1.05,13]trideca-8,10-dien-6-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C16H25NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KVWLCFJBYMMWDO-UKMLZYKCSA-N |
| Fcsp3 | 0.75 |
| Logs | -1.653 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.333 |
| Compound Name | (5S,6S,13R)-13-[(2S)-3-hydroxy-2-methylpropyl]-1-azatricyclo[7.3.1.05,13]trideca-8,10-dien-6-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 263.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 263.189 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 263.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1065621999999995 |
| Inchi | InChI=1S/C16H25NO2/c1-12(11-18)10-16-13-4-2-8-17(16)9-3-5-14(16)15(19)7-6-13/h2,4,6,12,14-15,18-19H,3,5,7-11H2,1H3/t12-,14+,15-,16-/m0/s1 |
| Smiles | C[C@@H](C[C@]12[C@@H]3CCCN1CC=CC2=CC[C@@H]3O)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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