[(10R)-17-(furan-3-yl)-7-hydroxy-4,4,10,13-tetramethyl-3-oxo-2,5,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
PubChem CID: 5319336
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| Topological Polar Surface Area | 76.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 845.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(10R)-17-(furan-3-yl)-7-hydroxy-4,4,10,13-tetramethyl-3-oxo-2,5,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C27H36O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YFUNBQADJMJQLI-UPQHSBKYSA-N |
| Fcsp3 | 0.7037037037037037 |
| Logs | -4.845 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.163 |
| Compound Name | [(10R)-17-(furan-3-yl)-7-hydroxy-4,4,10,13-tetramethyl-3-oxo-2,5,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 440.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0155210000000015 |
| Inchi | InChI=1S/C27H36O5/c1-15(28)32-23-22(30)21-18-7-6-17(16-10-13-31-14-16)26(18,4)11-8-19(21)27(5)12-9-20(29)25(2,3)24(23)27/h7,10,13-14,17,19,21-24,30H,6,8-9,11-12H2,1-5H3/t17?,19?,21?,22?,23?,24?,26?,27-/m1/s1 |
| Smiles | CC(=O)OC1C(C2C(CCC3(C2=CCC3C4=COC=C4)C)[C@@]5(C1C(C(=O)CC5)(C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Luffa Aegyptiaca (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Vaccaria Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients