Tetrahydrofurospongin-2
PubChem CID: 21672086
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| Compound Synonyms | Tetrahydrofurospongin-2, CHEBI:67724, CHEMBL1802227, Q27136197, (4S,8R)-1,11-bis(furan-3-yl)-4,8-dimethylundecan-6-one |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 323.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R,8S)-1,11-bis(furan-3-yl)-4,8-dimethylundecan-6-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Is Pains | False |
| Molecular Formula | C21H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GUCJAPKUQUQDNJ-HDICACEKSA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 12.0 |
| Compound Name | Tetrahydrofurospongin-2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.219 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 330.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 330.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.939534933333334 |
| Inchi | InChI=1S/C21H30O3/c1-17(5-3-7-19-9-11-23-15-19)13-21(22)14-18(2)6-4-8-20-10-12-24-16-20/h9-12,15-18H,3-8,13-14H2,1-2H3/t17-,18+ |
| Smiles | C[C@H](CCCC1=COC=C1)CC(=O)C[C@@H](C)CCCC2=COC=C2 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Latifolia (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Populus Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all