(4aS,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthren-4-one
PubChem CID: 15241260
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthren-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C20H28O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WKKMTHCZFRDRBV-FXAWDEMLSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.737 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.28 |
| Compound Name | (4aS,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthren-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.919258581818181 |
| Inchi | InChI=1S/C20H28O2/c1-12(2)14-10-13-6-7-17-19(3,4)9-8-18(22)20(17,5)15(13)11-16(14)21/h10-12,17,21H,6-9H2,1-5H3/t17-,20+/m0/s1 |
| Smiles | CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(C(=O)CCC3(C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hedyotis Acutangula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Koelpinia Linearis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lysimachia Candida (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pachysandra Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients