Hyperpapuanone
PubChem CID: 10454477
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| Compound Synonyms | Hyperpapuanone |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 859.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,5R,7R)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C26H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QEYAXWWVLWAZMW-IHMJZKOGSA-N |
| Fcsp3 | 0.6538461538461539 |
| Logs | -3.874 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.662 |
| Compound Name | Hyperpapuanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 414.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.292133200000001 |
| Inchi | InChI=1S/C26H38O4/c1-15(2)10-11-18-14-25(9)21(28)19(20(27)17(5)6)22(29)26(23(25)30,24(18,7)8)13-12-16(3)4/h10,12,17-18,28H,11,13-14H2,1-9H3/t18-,25-,26+/m1/s1 |
| Smiles | CC(C)C(=O)C1=C([C@]2(C[C@H](C([C@@](C1=O)(C2=O)CC=C(C)C)(C)C)CC=C(C)C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Papuanum (Plant) Rel Props:Source_db:cmaup_ingredients