(1S,3R,7R,8S,10R)-7-methyl-1,8,10-tris(3-methylbut-2-enyl)-2,11,13-trioxo-4-propan-2-yl-12-oxatricyclo[8.2.1.03,7]tridec-4-ene-5-carbaldehyde
PubChem CID: 102129928
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3581582 |
|---|---|
| Topological Polar Surface Area | 77.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,3R,7R,8S,10R)-7-methyl-1,8,10-tris(3-methylbut-2-enyl)-2,11,13-trioxo-4-propan-2-yl-12-oxatricyclo[8.2.1.03,7]tridec-4-ene-5-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C32H44O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AEVDRGYEHJFKLT-UXSGCWECSA-N |
| Fcsp3 | 0.625 |
| Logs | -5.21 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.937 |
| Compound Name | (1S,3R,7R,8S,10R)-7-methyl-1,8,10-tris(3-methylbut-2-enyl)-2,11,13-trioxo-4-propan-2-yl-12-oxatricyclo[8.2.1.03,7]tridec-4-ene-5-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 508.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.0019338000000015 |
| Inchi | InChI=1S/C32H44O5/c1-19(2)10-11-24-17-31(14-12-20(3)4)28(35)32(37-29(31)36,15-13-21(5)6)27(34)26-25(22(7)8)23(18-33)16-30(24,26)9/h10,12-13,18,22,24,26H,11,14-17H2,1-9H3/t24-,26+,30+,31+,32-/m0/s1 |
| Smiles | CC(C)C1=C(C[C@]2([C@H]1C(=O)[C@]3(C(=O)[C@@](C[C@@H]2CC=C(C)C)(C(=O)O3)CC=C(C)C)CC=C(C)C)C)C=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients