(1R,5S,6R,7R,8R,11R,16S,17S,18R)-5,7,8,16,17-pentahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.05,19.013,18]nonadec-13-ene-4,9-dione
PubChem CID: 118708395
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| Compound Synonyms | CHEMBL3317742 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 868.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,5S,6R,7R,8R,11R,16S,17S,18R)-5,7,8,16,17-pentahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.05,19.013,18]nonadec-13-ene-4,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | -1.9 |
| Molecular Formula | C20H26O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTELTUSRXDOCFZ-UVBMKRHLSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.084 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.379 |
| Compound Name | (1R,5S,6R,7R,8R,11R,16S,17S,18R)-5,7,8,16,17-pentahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.05,19.013,18]nonadec-13-ene-4,9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 410.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1875978000000011 |
| Inchi | InChI=1S/C20H26O9/c1-7-4-10(21)12(22)17(3)9(7)5-11-18-6-28-16(25)19(26,15(17)18)8(2)20(18,27)13(23)14(24)29-11/h8,10-13,15,21-23,26-27H,4-6H2,1-3H3/t8-,10-,11+,12+,13-,15?,17+,18+,19+,20-/m0/s1 |
| Smiles | C[C@@H]1[C@@]2([C@H](C(=O)O[C@H]3[C@@]24COC(=O)[C@@]1(C4[C@]5([C@@H]([C@H](CC(=C5C3)C)O)O)C)O)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