Hypopurin C
PubChem CID: 11221552
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| Compound Synonyms | hypopurin C, CHEMBL484232, 817162-61-1 |
|---|---|
| Topological Polar Surface Area | 65.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 671.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,5S,10S,13R,14R)-14-[2-(furan-3-yl)-2-oxoethyl]-5,10-dimethyl-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradec-11-en-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RRIAXHHOQKFFCN-VRHQPAJFSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.51 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.156 |
| Compound Name | Hypopurin C |
| 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 | -3.487824200000001 |
| Inchi | InChI=1S/C20H22O5/c1-18-6-3-7-20-14(18)4-8-19(2,25-17(20)24-16(18)22)15(20)10-13(21)12-5-9-23-11-12/h4-5,8-9,11,14-15,17H,3,6-7,10H2,1-2H3/t14-,15-,17?,18-,19-,20+/m0/s1 |
| Smiles | C[C@]12CCC[C@@]34[C@H]1C=C[C@@]([C@@H]3CC(=O)C5=COC=C5)(OC4OC2=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