[(4aS,6aS,7S,10aR,11aS,11bR)-6a-hydroxy-4,4,8,11b-tetramethyl-3,9-dioxo-5,6,7,10a,11,11a-hexahydro-4aH-naphtho[2,1-f][1]benzofuran-7-yl] acetate
PubChem CID: 162934218
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 836.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(4aS,6aS,7S,10aR,11aS,11bR)-6a-hydroxy-4,4,8,11b-tetramethyl-3,9-dioxo-5,6,7,10a,11,11a-hexahydro-4aH-naphtho[2,1-f][1]benzofuran-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YGMPFLMYCKNEEV-FNJLFZHTSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -4.401 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.667 |
| Compound Name | [(4aS,6aS,7S,10aR,11aS,11bR)-6a-hydroxy-4,4,8,11b-tetramethyl-3,9-dioxo-5,6,7,10a,11,11a-hexahydro-4aH-naphtho[2,1-f][1]benzofuran-7-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2630520000000005 |
| Inchi | InChI=1S/C22H28O6/c1-11-17-13(28-19(11)25)10-15-21(5)8-7-16(24)20(3,4)14(21)6-9-22(15,26)18(17)27-12(2)23/h7-8,13-15,18,26H,6,9-10H2,1-5H3/t13-,14-,15+,18+,21-,22+/m1/s1 |
| Smiles | CC1=C2[C@@H](C[C@H]3[C@@]4(C=CC(=O)C([C@H]4CC[C@]3([C@H]2OC(=O)C)O)(C)C)C)OC1=O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients