(1'S,2S,4'S,9'S,10'R,13'R)-9'-methyl-14'-methylidenespiro[oxirane-2,5'-tetracyclo[11.2.1.01,10.04,9]hexadecane]
PubChem CID: 101321341
Connections displayed (default: 10).
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| Topological Polar Surface Area | 12.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1'S,2S,4'S,9'S,10'R,13'R)-9'-methyl-14'-methylidenespiro[oxirane-2,5'-tetracyclo[11.2.1.01,10.04,9]hexadecane] |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C19H28O |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYNWBNNRIMVSAN-GFAIHXBESA-N |
| Fcsp3 | 0.8947368421052632 |
| Logs | -4.857 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.799 |
| Compound Name | (1'S,2S,4'S,9'S,10'R,13'R)-9'-methyl-14'-methylidenespiro[oxirane-2,5'-tetracyclo[11.2.1.01,10.04,9]hexadecane] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.214 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 272.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.477478399999999 |
| Inchi | InChI=1S/C19H28O/c1-13-10-18-9-6-16-17(2,7-3-8-19(16)12-20-19)15(18)5-4-14(13)11-18/h14-16H,1,3-12H2,2H3/t14-,15+,16+,17+,18-,19-/m1/s1 |
| Smiles | C[C@@]12CCC[C@]3([C@H]1CC[C@]45[C@H]2CC[C@H](C4)C(=C)C5)CO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentianopsis Paludosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rosa Hybrid (Plant) Rel Props:Source_db:cmaup_ingredients