[(2S,4aR,4bS,5S,7R,10aS)-5-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-2,3,4,4b,5,6,7,10a-octahydrophenanthren-2-yl] acetate
PubChem CID: 11142927
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,4aR,4bS,5S,7R,10aS)-5-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-2,3,4,4b,5,6,7,10a-octahydrophenanthren-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C22H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TZLYFKXPZVDOIH-RAZXTWSVSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -3.629 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.587 |
| Compound Name | [(2S,4aR,4bS,5S,7R,10aS)-5-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-2,3,4,4b,5,6,7,10a-octahydrophenanthren-2-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 360.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9152628000000007 |
| Inchi | InChI=1S/C22H32O4/c1-13(12-23)16-10-15-6-7-18-21(3,4)19(26-14(2)24)8-9-22(18,5)20(15)17(25)11-16/h6-7,10,16-20,23,25H,1,8-9,11-12H2,2-5H3/t16-,17-,18+,19-,20-,22+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)C=CC3=C[C@@H](C[C@@H]([C@H]32)O)C(=C)CO)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Melissoides (Plant) Rel Props:Source_db:cmaup_ingredients