rel-(1R,3E,7E,11R,12R)-12-Hydroxy-3,7-dolabelladiene
PubChem CID: 51040258
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| Compound Synonyms | Q27138298, rel-(1R,3E,7E,11R,12R)-12-Hydroxy-3,7-dolabelladiene |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,3aR,5E,9E,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C20H34O |
| Prediction Swissadme | 1.0 |
| Inchi Key | RVTWKSHZFSEJRD-RGYXUMAVSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.935 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.874 |
| Compound Name | rel-(1R,3E,7E,11R,12R)-12-Hydroxy-3,7-dolabelladiene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.261 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 290.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.6494442 |
| Inchi | InChI=1S/C20H34O/c1-15(2)20(21)14-13-19(5)12-11-17(4)8-6-7-16(3)9-10-18(19)20/h7,11,15,18,21H,6,8-10,12-14H2,1-5H3/b16-7+,17-11+/t18-,19+,20-/m1/s1 |
| Smiles | C/C/1=C\CC/C(=C/C[C@]2(CC[C@]([C@@H]2CC1)(C(C)C)O)C)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Densiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Polygonatum Kingianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all