2,3,4-Trihydroxy-1-methyl-5-propan-2-yl-6,9,15-trioxahexacyclo[10.7.0.02,8.05,7.08,10.013,17]nonadec-13(17)-en-16-one
PubChem CID: 5317128
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 806.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,4-trihydroxy-1-methyl-5-propan-2-yl-6,9,15-trioxahexacyclo[10.7.0.02,8.05,7.08,10.013,17]nonadec-13(17)-en-16-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C20H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FMCYKVIHEKZEQY-UHFFFAOYSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.373 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.897 |
| Compound Name | 2,3,4-Trihydroxy-1-methyl-5-propan-2-yl-6,9,15-trioxahexacyclo[10.7.0.02,8.05,7.08,10.013,17]nonadec-13(17)-en-16-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6351101999999997 |
| Inchi | InChI=1S/C20H26O7/c1-8(2)18-13(21)14(22)20(24)17(3)5-4-9-10(7-25-15(9)23)11(17)6-12-19(20,26-12)16(18)27-18/h8,11-14,16,21-22,24H,4-7H2,1-3H3 |
| Smiles | CC(C)C12C(C(C3(C4(CCC5=C(C4CC6C3(C1O2)O6)COC5=O)C)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cephalotaxus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients