methyl (4R,4aR,6aS,11aR,11bS)-6a-hydroxy-4,11b-dimethyl-7-methylidene-1,2,3,4a,5,6,11,11a-octahydronaphtho[2,1-f][1]benzofuran-4-carboxylate
PubChem CID: 49780444
Connections displayed (default: 10).
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| Topological Polar Surface Area | 59.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (4R,4aR,6aS,11aR,11bS)-6a-hydroxy-4,11b-dimethyl-7-methylidene-1,2,3,4a,5,6,11,11a-octahydronaphtho[2,1-f][1]benzofuran-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C21H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PCWIZDNRFPIZQO-JBYOPCTKSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.613 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.883 |
| Compound Name | methyl (4R,4aR,6aS,11aR,11bS)-6a-hydroxy-4,11b-dimethyl-7-methylidene-1,2,3,4a,5,6,11,11a-octahydronaphtho[2,1-f][1]benzofuran-4-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2028962 |
| Inchi | InChI=1S/C21H28O4/c1-13-14-7-11-25-15(14)12-17-19(2)8-5-9-20(3,18(22)24-4)16(19)6-10-21(13,17)23/h7,11,16-17,23H,1,5-6,8-10,12H2,2-4H3/t16-,17-,19+,20-,21-/m1/s1 |
| Smiles | C[C@]12CCC[C@@]([C@@H]1CC[C@@]3([C@@H]2CC4=C(C3=C)C=CO4)O)(C)C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Lineata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Baccharis Patagonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hoya Australis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Thalictrum Glaucum (Plant) Rel Props:Source_db:cmaup_ingredients