(3E,5R,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-1(16),3,13-trien-5-ol
PubChem CID: 163195177
Connections displayed (default: 10).
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| Topological Polar Surface Area | 33.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3E,5R,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-1(16),3,13-trien-5-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C20H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVNAZMDBBAYMLF-PNUWANSTSA-N |
| Fcsp3 | 0.6 |
| Logs | -5.631 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.285 |
| Compound Name | (3E,5R,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-1(16),3,13-trien-5-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.668122218181818 |
| Inchi | InChI=1S/C20H28O2/c1-13-5-7-16-8-6-15-12-22-18(19(15)20(16,3)4)11-14(2)10-17(21)9-13/h10,12,16-17,21H,1,5-9,11H2,2-4H3/b14-10+/t16-,17-/m1/s1 |
| Smiles | C/C/1=C\[C@@H](CC(=C)CC[C@@H]2CCC3=COC(=C3C2(C)C)C1)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picris Kamtschatica (Plant) Rel Props:Source_db:cmaup_ingredients