[(1R,2R,10S,11S,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate
PubChem CID: 162954460
Connections displayed (default: 10).
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2R,10S,11S,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C18H29NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SZELUKCBWALJTL-JGPLCVHZSA-N |
| Fcsp3 | 0.9444444444444444 |
| Logs | -3.708 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.834 |
| Compound Name | [(1R,2R,10S,11S,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 291.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 291.22 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 291.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6883969999999997 |
| Inchi | InChI=1S/C18H29NO2/c1-12-9-14-10-17(21-13(2)20)16-6-4-8-19-7-3-5-15(14)18(16,19)11-12/h12,14-17H,3-11H2,1-2H3/t12-,14+,15-,16-,17+,18-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2C[C@@H]([C@H]3CCCN4[C@]3(C1)[C@@H]2CCC4)OC(=O)C |
| Nring | 4.0 |
| 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