[(1R,4aS,4bR,7S,9R,10aR)-9-acetyloxy-7-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
PubChem CID: 11165677
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,4aS,4bR,7S,9R,10aR)-9-acetyloxy-7-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C24H38O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KQVWNDSMMYPVJY-JGQJCFNXSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.349 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.227 |
| Compound Name | [(1R,4aS,4bR,7S,9R,10aR)-9-acetyloxy-7-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 406.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.484690600000001 |
| Inchi | InChI=1S/C24H38O5/c1-15(2)24(27)11-8-19-18(13-24)20(29-17(4)26)12-21-22(5,14-28-16(3)25)9-7-10-23(19,21)6/h13,15,19-21,27H,7-12,14H2,1-6H3/t19-,20+,21-,22-,23+,24+/m0/s1 |
| Smiles | CC(C)[C@]1(CC[C@H]2C(=C1)[C@@H](C[C@@H]3[C@@]2(CCC[C@@]3(C)COC(=O)C)C)OC(=O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Loropetalum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients