(4bS,7S,8aR)-7-hydroxy-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
PubChem CID: 10881259
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 611.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4bS,7S,8aR)-7-hydroxy-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C18H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FRKQXCXTRIFGAC-DEYYWGMASA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.369 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.143 |
| Compound Name | (4bS,7S,8aR)-7-hydroxy-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 304.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.374793200000001 |
| Inchi | InChI=1S/C18H24O4/c1-17(2)13-6-5-10-15(18(13,3)8-7-14(17)20)11(19)9-12(22-4)16(10)21/h9,13-14,20H,5-8H2,1-4H3/t13-,14-,18-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CCC3=C2C(=O)C=C(C3=O)OC)(C)C)O |
| 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