[(3S,4aR)-5,6,10-trihydroxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] acetate
PubChem CID: 132577516
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| Compound Synonyms | CHEMBL4071925 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3S,4aR)-5,6,10-trihydroxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CZSUMELBBJCMIR-AMXDTQDGSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -4.191 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.536 |
| Compound Name | [(3S,4aR)-5,6,10-trihydroxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.710123428571429 |
| Inchi | InChI=1S/C22H28O6/c1-10(2)13-7-14-15(18(26)16(13)24)22(6)9-12(28-11(3)23)8-21(4,5)20(22)19(27)17(14)25/h7,10,12,24,26-27H,8-9H2,1-6H3/t12-,22+/m0/s1 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)C(=O)C(=C3[C@@]2(C[C@H](CC3(C)C)OC(=O)C)C)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Plebeia (Plant) Rel Props:Source_db:cmaup_ingredients