2-Oxatricyclo[23.3.1.03,8]nonacosa-1(29),3(8),4,6,25,27-hexaene-4,6,27-triol
PubChem CID: 101023289
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 | 484.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-oxatricyclo[23.3.1.03,8]nonacosa-1(29),3(8),4,6,25,27-hexaene-4,6,27-triol |
| Prediction Hob | 0.0 |
| Xlogp | 10.3 |
| Molecular Formula | C28H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBSKKKVQUZYFGT-UHFFFAOYSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.195 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.767 |
| Compound Name | 2-Oxatricyclo[23.3.1.03,8]nonacosa-1(29),3(8),4,6,25,27-hexaene-4,6,27-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 440.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.313168800000001 |
| Inchi | InChI=1S/C28H40O4/c29-24-17-22-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-23-19-25(30)21-27(31)28(23)32-26(18-22)20-24/h17-21,29-31H,1-16H2 |
| Smiles | C1CCCCCCCCC2=C(C(=CC(=C2)O)O)OC3=CC(=CC(=C3)O)CCCCCCC1 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients