(1R,2R,3S,5R,8R,9R,10S,11R,12S)-8,9,11,12-tetrahydroxy-3,10-dimethyl-3-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]-6,13-dioxatetracyclo[7.5.0.01,5.02,12]tetradecan-7-one
PubChem CID: 46878776
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1080308 |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,3S,5R,8R,9R,10S,11R,12S)-8,9,11,12-tetrahydroxy-3,10-dimethyl-3-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]-6,13-dioxatetracyclo[7.5.0.01,5.02,12]tetradecan-7-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.5 |
| Molecular Formula | C19H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WVSIBFDYALDOEO-GHLJBXRJSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -3.063 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.157 |
| Compound Name | (1R,2R,3S,5R,8R,9R,10S,11R,12S)-8,9,11,12-tetrahydroxy-3,10-dimethyl-3-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]-6,13-dioxatetracyclo[7.5.0.01,5.02,12]tetradecan-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2929304000000001 |
| Inchi | InChI=1S/C19H24O9/c1-7-4-10(20)28-13(7)16(3)5-9-17-6-26-19(25,15(16)17)11(21)8(2)18(17,24)12(22)14(23)27-9/h4,8-9,11-13,15,21-22,24-25H,5-6H2,1-3H3/t8-,9+,11+,12-,13-,15+,16+,17+,18-,19+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@@]2([C@@H]3[C@@](C[C@@H]4[C@]3([C@]1([C@H](C(=O)O4)O)O)CO2)(C)[C@@H]5C(=CC(=O)O5)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eurycoma Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients