Dehydrogravicycle
PubChem CID: 44419730
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| Compound Synonyms | dehydrogravicycle, (13E,21R)-2-oxatricyclo(20.2.2.13,7)heptacosa-1(24),3(27),4,6,13,22,25-heptaene-5,21,24,25-tetrol, (13E,21R)-2-oxatricyclo[20.2.2.13,7]heptacosa-1(24),3(27),4,6,13,22,25-heptaene-5,21,24,25-tetrol, CHEMBL221122, 932033-21-1 |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13E,21R)-2-oxatricyclo[20.2.2.13,7]heptacosa-1(24),3(27),4,6,13,22,25-heptaene-5,21,24,25-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | 6.9 |
| Molecular Formula | C26H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJBLSUJXIHUWPD-AGXACZNRSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.432 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.124 |
| Compound Name | Dehydrogravicycle |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.124380212903227 |
| Inchi | InChI=1S/C26H34O5/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/h1-2,14-18,23,27-30H,3-13H2/b2-1+/t23-/m1/s1 |
| Smiles | C1CCC[C@H](C2=CC(=C(C(=C2)O)OC3=CC(=CC(=C3)O)CCCCC/C=C/CC1)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients