[2-Hydroxy-2-[8-(hydroxymethyl)-2,4b,8-trimethyl-6-oxo-3,4,4a,5,7,8a,9,10-octahydrophenanthren-2-yl]ethyl] acetate
PubChem CID: 5318796
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-hydroxy-2-[8-(hydroxymethyl)-2,4b,8-trimethyl-6-oxo-3,4,4a,5,7,8a,9,10-octahydrophenanthren-2-yl]ethyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C22H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ODWZPGWMQUVUFL-UHFFFAOYSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -2.735 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.24 |
| Compound Name | [2-Hydroxy-2-[8-(hydroxymethyl)-2,4b,8-trimethyl-6-oxo-3,4,4a,5,7,8a,9,10-octahydrophenanthren-2-yl]ethyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2049558000000014 |
| Inchi | InChI=1S/C22H34O5/c1-14(24)27-12-19(26)20(2)8-7-17-15(9-20)5-6-18-21(3,13-23)10-16(25)11-22(17,18)4/h9,17-19,23,26H,5-8,10-13H2,1-4H3 |
| Smiles | CC(=O)OCC(C1(CCC2C(=C1)CCC3C2(CC(=O)CC3(C)CO)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Victorialis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sigesbeckia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients