(1S,4S,5R,9S,10R,13R,14S)-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5,14-diol
PubChem CID: 162829605
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 438.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,5R,9S,10R,13R,14S)-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5,14-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C18H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BMOGLKGVEPTWEO-LWUSAIQQSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.494 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.071 |
| Compound Name | (1S,4S,5R,9S,10R,13R,14S)-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5,14-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 294.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.193397 |
| Inchi | InChI=1S/C18H30O3/c1-16-7-2-3-14(20)13(16)6-8-17-9-12(4-5-15(16)17)18(21,10-17)11-19/h12-15,19-21H,2-11H2,1H3/t12-,13-,14-,15+,16-,17+,18-/m1/s1 |
| Smiles | C[C@@]12CCC[C@H]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients