(4R,11R)-2,2,12-trimethyl-13-propan-2-yl-10-oxa-2-azoniatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
PubChem CID: 6325643
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R,11R)-2,2,12-trimethyl-13-propan-2-yl-10-oxa-2-azoniatetracyclo[5.4.1.18,11.04,12]tridecan-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C17H28NO2+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | XITUOQWHYLFVNO-CHOSYURRSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -0.138 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.278 |
| Compound Name | (4R,11R)-2,2,12-trimethyl-13-propan-2-yl-10-oxa-2-azoniatetracyclo[5.4.1.18,11.04,12]tridecan-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.212 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 278.212 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 278.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4027792000000003 |
| Inchi | InChI=1S/C17H28NO2/c1-9(2)12-13-11-7-6-10-8-18(4,5)15(17(10,11)3)14(12)20-16(13)19/h9-15H,6-8H2,1-5H3/q+1/t10-,11?,12?,13?,14+,15?,17?/m0/s1 |
| Smiles | CC(C)C1[C@@H]2C3C4([C@@H](CCC4C1C(=O)O2)C[N+]3(C)C)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 Lycoris Radiata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pinus Koraiensis (Plant) Rel Props:Source_db:cmaup_ingredients