[(5aR,6R,8S,9aS,9bR)-8-acetyloxy-6-hydroxy-5a-methyl-9-methylidene-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-3-yl]methyl acetate
PubChem CID: 14021352
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| Compound Synonyms | CHEMBL4514117 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(5aR,6R,8S,9aS,9bR)-8-acetyloxy-6-hydroxy-5a-methyl-9-methylidene-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-3-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C19H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RLPORGYBFRWYDX-ATIFRJIPSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.925 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.668 |
| Compound Name | [(5aR,6R,8S,9aS,9bR)-8-acetyloxy-6-hydroxy-5a-methyl-9-methylidene-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-3-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9582428000000003 |
| Inchi | InChI=1S/C19H24O7/c1-9-14(25-11(3)21)7-15(22)19(4)6-5-12-13(8-24-10(2)20)18(23)26-17(12)16(9)19/h14-17,22H,1,5-8H2,2-4H3/t14-,15+,16+,17-,19-/m0/s1 |
| Smiles | CC(=O)OCC1=C2CC[C@]3([C@@H](C[C@@H](C(=C)[C@@H]3[C@H]2OC1=O)OC(=O)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients