(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-1-ol
PubChem CID: 102194912
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-1-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZGQGBEGMJCXLOB-DFQSSKMNSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.925 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.622 |
| Compound Name | (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.130357781818182 |
| Inchi | InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(18(14)22)7-9-17-19(3,12-21)10-5-11-20(16,17)4/h6,8,13,17,21-22H,5,7,9-12H2,1-4H3/t17-,19+,20+/m0/s1 |
| Smiles | CC(C)C1=C(C2=C(C=C1)[C@]3(CCC[C@]([C@@H]3CC2)(C)CO)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Vestita (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fraxinus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Lophanthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sauromatum Giganteum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Stylophorum Diphyllum (Plant) Rel Props:Source_db:cmaup_ingredients