(1S,2R,5R,9S,10S,11R,12R,13R,16R)-5,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione
PubChem CID: 44614661
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| Compound Synonyms | CHEMBL1080146 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 772.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2R,5R,9S,10S,11R,12R,13R,16R)-5,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Molecular Formula | C19H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FQVPJGXCVDLDQQ-SXIYMSMZSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -3.745 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.17 |
| Compound Name | (1S,2R,5R,9S,10S,11R,12R,13R,16R)-5,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4818428000000003 |
| Inchi | InChI=1S/C19H24O7/c1-7-5-9(20)15(23)18(4)14-12(22)13-8(2)11(16(24)26-13)17(14,3)10(21)6-19(7,18)25/h5,8,11-15,22-23,25H,6H2,1-4H3/t8-,11-,12+,13-,14+,15-,17+,18+,19-/m1/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H]([C@H]3[C@]([C@H]1C(=O)O2)(C(=O)C[C@@]4([C@@]3([C@@H](C(=O)C=C4C)O)C)O)C)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