2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethyl acetate
PubChem CID: 163044301
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| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 527.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C22H38O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VPMIZQQBIXRMPF-XRYRHKQGSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -4.872 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.165 |
| Compound Name | 2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 350.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2521666 |
| Inchi | InChI=1S/C22H38O3/c1-16(23)24-15-14-20(4)12-8-18-21(5)11-7-10-19(2,3)17(21)9-13-22(18,6)25-20/h17-18H,7-15H2,1-6H3/t17-,18+,20-,21-,22+/m0/s1 |
| Smiles | CC(=O)OCC[C@@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2(O1)C)(C)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bryum Weigelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Plantago Cornuti (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Plectranthus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salvia Palaestina (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Tulipa Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Vatica Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Walsura Chrysogyne (Plant) Rel Props:Source_db:cmaup_ingredients