Gravicycle
PubChem CID: 16109871
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| Compound Synonyms | (R)-1'-Hydroxyrobustol, GRAVICYCLE, (21R)-2-oxatricyclo(20.2.2.13,7)heptacosa-1(24),3(27),4,6,22,25-hexaene-5,21,24,25-tetrol, (21R)-2-oxatricyclo[20.2.2.13,7]heptacosa-1(24),3(27),4,6,22,25-hexaene-5,21,24,25-tetrol, CHEMBL386956 |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (21R)-2-oxatricyclo[20.2.2.13,7]heptacosa-1(24),3(27),4,6,22,25-hexaene-5,21,24,25-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | 7.7 |
| Molecular Formula | C26H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWTIXPFZVHCLFG-HSZRJFAPSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -3.571 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.131 |
| Compound Name | Gravicycle |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 428.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.634579412903226 |
| Inchi | InChI=1S/C26H36O5/c27-21-14-19-12-10-8-6-4-2-1-3-5-7-9-11-13-23(28)20-16-24(29)26(25(30)17-20)31-22(15-19)18-21/h14-18,23,27-30H,1-13H2/t23-/m1/s1 |
| Smiles | C1CCCCCC[C@H](C2=CC(=C(C(=C2)O)OC3=CC(=CC(=C3)O)CCCCCC1)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients