(4S,4aS,10aS)-4,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-2,4,10,10a-tetrahydrophenanthrene-3,9-dione
PubChem CID: 11012586
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S,4aS,10aS)-4,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-2,4,10,10a-tetrahydrophenanthrene-3,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C18H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YOJJQHGCGXQVOY-FDQGKXFDSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.746 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.46 |
| Compound Name | (4S,4aS,10aS)-4,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-2,4,10,10a-tetrahydrophenanthrene-3,9-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.52853127826087 |
| Inchi | InChI=1S/C18H22O5/c1-17(2)8-11(20)16(22)18(3)9-5-6-12(23-4)15(21)14(9)10(19)7-13(17)18/h5-6,13,16,21-22H,7-8H2,1-4H3/t13-,16+,18+/m0/s1 |
| Smiles | C[C@]12[C@@H](CC(=O)C3=C1C=CC(=C3O)OC)C(CC(=O)[C@H]2O)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taiwania Cryptomerioides (Plant) Rel Props:Source_db:cmaup_ingredients