Dehydrograviphane
PubChem CID: 44419738
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| Compound Synonyms | dehydrograviphane, (13E)-tricyclo(20.2.2.02,7)hexacosa-1(24),2(7),3,5,13,22,25-heptaene-3,5,24,25-tetrol, (13E)-tricyclo[20.2.2.02,7]hexacosa-1(24),2(7),3,5,13,22,25-heptaene-3,5,24,25-tetrol, CHEMBL221395, 932025-37-1 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (13E)-tricyclo[20.2.2.02,7]hexacosa-1(24),2(7),3,5,13,22,25-heptaene-3,5,24,25-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Molecular Formula | C26H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HOVAOLZRJGYNIZ-DUXPYHPUSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -2.728 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.656 |
| Compound Name | Dehydrograviphane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.803334800000001 |
| Inchi | InChI=1S/C26H34O4/c27-21-17-20-14-12-10-8-6-4-2-1-3-5-7-9-11-13-19-15-22(28)26(23(29)16-19)25(20)24(30)18-21/h2,4,15-18,27-30H,1,3,5-14H2/b4-2+ |
| Smiles | C1CCC/C=C/CCCCCC2=C(C(=CC(=C2)O)O)C3=C(C=C(CCC1)C=C3O)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