Hypopurin B
PubChem CID: 11393708
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| Compound Synonyms | hypopurin B, CHEMBL484231, 817162-60-0 |
|---|---|
| Topological Polar Surface Area | 65.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,5S,6S,9R,14R)-6-[2-(furan-3-yl)-2-oxoethyl]-1,7-dimethyl-10,12-dioxatetracyclo[7.4.1.05,11.05,14]tetradec-7-en-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C20H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WRANWQZSRYWETI-OGBBPFAWSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.664 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.759 |
| Compound Name | Hypopurin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.311424200000001 |
| Inchi | InChI=1S/C20H22O5/c1-11-8-15-16-19(2)5-3-6-20(16,18(24-15)25-17(19)22)13(11)9-14(21)12-4-7-23-10-12/h4,7-8,10,13,15-16,18H,3,5-6,9H2,1-2H3/t13-,15+,16-,18?,19-,20-/m0/s1 |
| Smiles | CC1=C[C@@H]2[C@H]3[C@@]4(CCC[C@@]3([C@H]1CC(=O)C5=COC=C5)C(O2)OC4=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypoestes Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients