(3R,4aS,6aS,7R,10aR,11aS,11bR)-3,6a,7-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
PubChem CID: 11245042
Connections displayed (default: 10).
Loading graph...
| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | HCVBKGBJSGCCTM-JVHZRWKOSA-N |
| Fcsp3 | 0.85 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Compound Name | (3R,4aS,6aS,7R,10aR,11aS,11bR)-3,6a,7-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3R,4aS,6aS,7R,10aR,11aS,11bR)-3,6a,7-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.8759210000000004 |
| Inchi | InChI=1S/C20H30O5/c1-10-15-11(25-17(10)23)9-13-19(4)7-6-14(21)18(2,3)12(19)5-8-20(13,24)16(15)22/h11-14,16,21-22,24H,5-9H2,1-4H3/t11-,12-,13+,14-,16-,19-,20+/m1/s1 |
| Smiles | CC1=C2[C@@H](C[C@H]3[C@@]4(CC[C@H](C([C@H]4CC[C@]3([C@@H]2O)O)(C)C)O)C)OC1=O |
| Xlogp | 1.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H30O5 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients