[(1R,2R,10S,11R,13S,15R)-15-hydroxy-15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate
PubChem CID: 162875378
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 549.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2R,10S,11R,13S,15R)-15-hydroxy-15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C18H27NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UBLDSAQWMMWKLD-MVPWMUQKSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -2.835 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.268 |
| Compound Name | [(1R,2R,10S,11R,13S,15R)-15-hydroxy-15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 321.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 321.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 321.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4630853999999998 |
| Inchi | InChI=1S/C18H27NO4/c1-11(20)23-15-9-12-13-5-3-7-19-8-4-6-14(15)18(13,19)10-17(2,22)16(12)21/h12-15,22H,3-10H2,1-2H3/t12-,13+,14+,15+,17+,18+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@H]2[C@H]3CCCN4[C@]3([C@@H]1CCC4)C[C@@](C2=O)(C)O |
| 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