16-O-Acetyldarutigenol
PubChem CID: 44607100
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| Compound Synonyms | 16-O-Acetyldarutigenol, 1188282-01-0, 16-O-Acetyldarutigel, [(2R)-2-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethyl] acetate, DTXSID901101313, 1,2-Ethanediol,1-[(2S,4aR,4bS,7R,8aS)-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-7-hydroxy-2,4b,8,8-tetramethyl-2-phenanthrenyl]-,2-acetate,(1R)-, HY-N1603, AKOS032961633, DA-59887, FS-10205, CS-0017257, (2R)-2-[(2S,4aR,4bS,7R,8aS)-2,3,4,4a,4b,5,6,7,8,8a,9,10-Ddodecahydro-7-hydroxy-2,4b,8,8-tetramethyl-2-phenanthrenyl]-2-hydroxyethyl acetate |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R)-2-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C22H36O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | INQYJHPSJRFCLW-MGNVCTHBSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -3.245 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.789 |
| Compound Name | 16-O-Acetyldarutigenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 364.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2174612 |
| Inchi | InChI=1S/C22H36O4/c1-14(23)26-13-19(25)21(4)10-8-16-15(12-21)6-7-17-20(2,3)18(24)9-11-22(16,17)5/h12,16-19,24-25H,6-11,13H2,1-5H3/t16-,17-,18-,19+,21+,22+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]([C@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)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