methyl (1S,4R,5R,7S,9S,11S,13R,16R,17R)-7-(furan-3-yl)-4-methyl-8,10,12-trioxapentacyclo[11.3.1.01,11.05,9.05,16]heptadecane-17-carboxylate
PubChem CID: 162886832
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 67.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1S,4R,5R,7S,9S,11S,13R,16R,17R)-7-(furan-3-yl)-4-methyl-8,10,12-trioxapentacyclo[11.3.1.01,11.05,9.05,16]heptadecane-17-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C21H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GRJSIUBKDJRQIL-LCVOMWBQSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -4.866 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.869 |
| Compound Name | methyl (1S,4R,5R,7S,9S,11S,13R,16R,17R)-7-(furan-3-yl)-4-methyl-8,10,12-trioxapentacyclo[11.3.1.01,11.05,9.05,16]heptadecane-17-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8330216370370374 |
| Inchi | InChI=1S/C21H26O6/c1-11-5-7-20-15-4-3-13(16(20)17(22)23-2)25-18(20)27-19-21(11,15)9-14(26-19)12-6-8-24-10-12/h6,8,10-11,13-16,18-19H,3-5,7,9H2,1-2H3/t11-,13-,14+,15+,16-,18+,19+,20+,21-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]23[C@H]4[C@@]15C[C@H](O[C@H]5O[C@@H]2O[C@@H]([C@@H]3C(=O)OC)CC4)C6=COC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Desmodium Tiliaefolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Pedicellata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lactuca Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Syringa Afghanica (Plant) Rel Props:Source_db:cmaup_ingredients