[(4S,4aS,6aS,7R,11aS,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-yl] acetate
PubChem CID: 73356480
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2381690 |
|---|---|
| Topological Polar Surface Area | 59.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(4S,4aS,6aS,7R,11aS,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C21H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BDKARMILWOSVNF-ISBFPKGDSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -4.418 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.39 |
| Compound Name | [(4S,4aS,6aS,7R,11aS,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2027954 |
| Inchi | InChI=1S/C21H30O4/c1-13-15-6-10-21(23)19(3,8-5-9-20(21,4)25-14(2)22)17(15)12-18-16(13)7-11-24-18/h7,11,13,15,17,23H,5-6,8-10,12H2,1-4H3/t13-,15+,17+,19-,20+,21+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC[C@@]3([C@@]([C@H]2CC4=C1C=CO4)(CCC[C@]3(C)OC(=O)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Volkensii (Plant) Rel Props:Source_db:cmaup_ingredients