[2-hydroxy-2-[(2S,6S,8R)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethyl] acetate
PubChem CID: 5315935
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 616.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [2-hydroxy-2-[(2S,6S,8R)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C22H36O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KWIJYAKGYJADGK-CSPPQIDXSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -3.243 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.246 |
| Compound Name | [2-hydroxy-2-[(2S,6S,8R)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 380.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.482055000000001 |
| Inchi | InChI=1S/C22H36O5/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/h9,16-19,23,25-26H,5-8,10-13H2,1-4H3/t16-,17?,18?,19?,20+,21+,22?/m1/s1 |
| Smiles | CC(=O)OCC([C@]1(CCC2C(=C1)CCC3C2(C[C@@H](C[C@@]3(C)CO)O)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sigesbeckia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients