(13Z,16E)-2-oxatricyclo[22.2.2.13,7]nonacosa-1(26),3(29),4,6,13,16,24,27-octaene-5,26,27-triol
PubChem CID: 101023290
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (13Z,16E)-2-oxatricyclo[22.2.2.13,7]nonacosa-1(26),3(29),4,6,13,16,24,27-octaene-5,26,27-triol |
| Prediction Hob | 1.0 |
| Xlogp | 8.9 |
| Molecular Formula | C28H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ADTYLXIJWLXACN-HZDAAVBUSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.06 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.751 |
| Compound Name | (13Z,16E)-2-oxatricyclo[22.2.2.13,7]nonacosa-1(26),3(29),4,6,13,16,24,27-octaene-5,26,27-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 436.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.237270400000002 |
| Inchi | InChI=1S/C28H36O4/c29-24-17-22-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-23-19-26(30)28(27(31)20-23)32-25(18-22)21-24/h2-5,17-21,29-31H,1,6-16H2/b4-2+,5-3- |
| Smiles | C1CCCC2=CC(=C(C(=C2)O)OC3=CC(=CC(=C3)O)CCCCC/C=C\C/C=C/CC1)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients