(4bR)-4-hydroxy-9-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-one
PubChem CID: 102005792
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4bR)-4-hydroxy-9-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C21H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KECNFDCASLHIHI-OAQYLSRUSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.545 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.553 |
| Compound Name | (4bR)-4-hydroxy-9-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6361024 |
| Inchi | InChI=1S/C21H28O3/c1-12(2)14-10-13-11-15(24-6)19-20(3,4)8-7-9-21(19,5)16(13)18(23)17(14)22/h10-12,23H,7-9H2,1-6H3/t21-/m1/s1 |
| Smiles | CC(C)C1=CC2=CC(=C3[C@@](C2=C(C1=O)O)(CCCC3(C)C)C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Koelpinia Linearis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lysimachia Candida (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pachysandra Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients