(1R,2S,4R,7R,8R,9S,10R,11R,12S)-7,8,10,11-tetrahydroxy-2,9,12-trimethyl-2-[(2R)-3-methyl-5-oxo-2H-furan-2-yl]-5-oxatricyclo[6.3.1.04,12]dodecan-6-one
PubChem CID: 118708396
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| Compound Synonyms | CHEMBL3317743 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 748.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2S,4R,7R,8R,9S,10R,11R,12S)-7,8,10,11-tetrahydroxy-2,9,12-trimethyl-2-[(2R)-3-methyl-5-oxo-2H-furan-2-yl]-5-oxatricyclo[6.3.1.04,12]dodecan-6-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C19H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MZSZRJCNACFRAD-IGUQOVEVSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -2.68 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.4 |
| Compound Name | (1R,2S,4R,7R,8R,9S,10R,11R,12S)-7,8,10,11-tetrahydroxy-2,9,12-trimethyl-2-[(2R)-3-methyl-5-oxo-2H-furan-2-yl]-5-oxatricyclo[6.3.1.04,12]dodecan-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 382.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8362358000000005 |
| Inchi | InChI=1S/C19H26O8/c1-7-5-10(20)27-15(7)17(3)6-9-18(4)13(17)12(22)11(21)8(2)19(18,25)14(23)16(24)26-9/h5,8-9,11-15,21-23,25H,6H2,1-4H3/t8-,9+,11+,12-,13+,14-,15+,17-,18+,19-/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@@H]([C@@H]2[C@@](C[C@@H]3[C@]2([C@]1([C@H](C(=O)O3)O)O)C)(C)[C@H]4C(=CC(=O)O4)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eurycoma Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients