Hypopurin D
PubChem CID: 11186553
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| Compound Synonyms | hypopurin D, (1R,4S,8R,9S,12R)-4,8,10-trimethyl-9-(2-(5-oxo-2H-furan-4-yl)ethyl)-2-oxatricyclo(6.3.1.04,12)dodec-10-en-3-one, (1R,4S,8R,9S,12R)-4,8,10-trimethyl-9-[2-(5-oxo-2H-furan-4-yl)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-10-en-3-one, CHEMBL521482, 817162-62-2 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 661.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4S,8R,9S,12R)-4,8,10-trimethyl-9-[2-(5-oxo-2H-furan-4-yl)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-10-en-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CKFAKQNJAVDAAI-AFJOWOCMSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.312 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.952 |
| Compound Name | Hypopurin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9460288 |
| Inchi | InChI=1S/C20H26O4/c1-12-11-15-16-19(2,8-4-9-20(16,3)18(22)24-15)14(12)6-5-13-7-10-23-17(13)21/h7,11,14-16H,4-6,8-10H2,1-3H3/t14-,15+,16+,19+,20-/m0/s1 |
| Smiles | CC1=C[C@@H]2[C@@H]3[C@@]([C@H]1CCC4=CCOC4=O)(CCC[C@@]3(C(=O)O2)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypoestes Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients