(1R,4R,8R,9R,10S)-4-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-(3-methylbut-2-enyl)-9-(4-methylpentyl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
PubChem CID: 134139360
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3921433 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 994.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4R,8R,9R,10S)-4-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-(3-methylbut-2-enyl)-9-(4-methylpentyl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C31H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZXCMDTZJYOYJA-DVXSWTTMSA-N |
| Fcsp3 | 0.7741935483870968 |
| Logs | -4.184 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.08 |
| Compound Name | (1R,4R,8R,9R,10S)-4-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-(3-methylbut-2-enyl)-9-(4-methylpentyl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.817164000000002 |
| Inchi | InChI=1S/C31H48O5/c1-18(2)12-11-15-30(10)21(14-13-19(3)4)17-29(9)26-22(16-23(36-26)28(7,8)35)25(33)31(30,27(29)34)24(32)20(5)6/h13,18,20-21,23,35H,11-12,14-17H2,1-10H3/t21-,23+,29+,30+,31-/m0/s1 |
| Smiles | CC(C)CCC[C@@]1([C@H](C[C@@]2(C3=C(C[C@@H](O3)C(C)(C)O)C(=O)[C@]1(C2=O)C(=O)C(C)C)C)CC=C(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Scabrum (Plant) Rel Props:Source_db:cmaup_ingredients