(1S,4S,7S,8R,11R,13S)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
PubChem CID: 11972333
Connections displayed (default: 10).
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 434.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4S,7S,8R,11R,13S)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C16H25NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RYAHJFGVOCZDEI-XAESKYSMSA-N |
| Fcsp3 | 0.9375 |
| Logs | -3.34 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.359 |
| Compound Name | (1S,4S,7S,8R,11R,13S)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one |
| Prediction Hob Swissadme | 0.0 |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2969622000000003 |
| Inchi | InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12-,13-,14-,16?/m1/s1 |
| Smiles | CC(C)[C@H]1[C@H]2[C@@H]3CC[C@H]4C3([C@@H]([C@@H]1OC2=O)N(C4)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