[(3R,4aS,10aS)-6-methoxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-3-yl] acetate
PubChem CID: 162892806
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3R,4aS,10aS)-6-methoxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C23H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ABEYRUZXTWMTSC-LDLFBNOTSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -0.514 |
| Rotatable Bond Count | 4.0 |
| Logd | -1.822 |
| Compound Name | [(3R,4aS,10aS)-6-methoxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 372.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.193675444444445 |
| Inchi | InChI=1S/C23H32O4/c1-13(2)16-8-17-18(9-20(16)26-7)23(6)12-15(27-14(3)24)11-22(4,5)21(23)10-19(17)25/h8-9,13,15,21H,10-12H2,1-7H3/t15-,21+,23-/m1/s1 |
| Smiles | CC(C)C1=C(C=C2C(=C1)C(=O)C[C@@H]3[C@@]2(C[C@@H](CC3(C)C)OC(=O)C)C)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liatris Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients