[(4S,4aR,5S,8aS,9R)-9-hydroxy-3,4a,5-trimethyl-8-oxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylpent-2-enoate
PubChem CID: 163003267
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 612.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(4S,4aR,5S,8aS,9R)-9-hydroxy-3,4a,5-trimethyl-8-oxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylpent-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C21H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZHYSGQLQAZCSGC-IBBSRSMOSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -3.905 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.398 |
| Compound Name | [(4S,4aR,5S,8aS,9R)-9-hydroxy-3,4a,5-trimethyl-8-oxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylpent-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.969097692307693 |
| Inchi | InChI=1S/C21H28O5/c1-6-11(2)9-15(23)26-20-16-12(3)10-25-19(16)18(24)17-14(22)8-7-13(4)21(17,20)5/h9-10,13,17-18,20,24H,6-8H2,1-5H3/t13-,17+,18+,20+,21+/m0/s1 |
| Smiles | CCC(=CC(=O)O[C@@H]1C2=C([C@@H]([C@@H]3[C@]1([C@H](CCC3=O)C)C)O)OC=C2C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients