(1R,4S,5R,6S,7R,8R,11R,13S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-6,18-dimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
PubChem CID: 46878988
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| Compound Synonyms | CHEMBL1080348 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 811.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,4S,5R,6S,7R,8R,11R,13S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-6,18-dimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | -1.9 |
| Molecular Formula | C19H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FEEUXYPVADGATE-WIHGOMMQSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -3.529 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.238 |
| Compound Name | (1R,4S,5R,6S,7R,8R,11R,13S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-6,18-dimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione |
| 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 | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1132304000000004 |
| Inchi | InChI=1S/C19H24O9/c1-7-11(21)19(26)15-16(2)8(3-4-9(20)12(16)22)5-10-17(15,6-27-19)18(7,25)13(23)14(24)28-10/h3-4,7-8,10-13,15,21-23,25-26H,5-6H2,1-2H3/t7-,8+,10+,11+,12+,13-,15+,16+,17+,18-,19+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@@]2([C@@H]3[C@@]4([C@@H](C[C@@H]5[C@]3([C@]1([C@H](C(=O)O5)O)O)CO2)C=CC(=O)[C@H]4O)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