(4bS,8R,8aR)-8-(hydroxymethyl)-2-methoxy-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-1-ol
PubChem CID: 11833147
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4bS,8R,8aR)-8-(hydroxymethyl)-2-methoxy-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C18H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XCYQROBARDDSAF-RYQLBKOJSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.969 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.881 |
| Compound Name | (4bS,8R,8aR)-8-(hydroxymethyl)-2-methoxy-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-1-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 290.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3344271714285725 |
| Inchi | InChI=1S/C18H26O3/c1-17(11-19)9-4-10-18(2)13-6-7-14(21-3)16(20)12(13)5-8-15(17)18/h6-7,15,19-20H,4-5,8-11H2,1-3H3/t15-,17-,18+/m0/s1 |
| Smiles | C[C@]1(CCC[C@]2([C@H]1CCC3=C2C=CC(=C3O)OC)C)CO |
| 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