[(1R,2S,3R,6S,8S,10R,12S)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-12-yl] acetate
PubChem CID: 162951800
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 91.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,3R,6S,8S,10R,12S)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-12-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C17H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ALQWQVLQHXAWBI-GOPKLMFMSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -2.993 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.947 |
| Compound Name | [(1R,2S,3R,6S,8S,10R,12S)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-12-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 336.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3666080000000003 |
| Inchi | InChI=1S/C17H20O7/c1-7-14-11-4-9(16(20)22-11)10(21-8(2)18)5-13-17(3,24-13)6-12(14)23-15(7)19/h4,7,10-14H,5-6H2,1-3H3/t7-,10+,11-,12+,13-,14-,17+/m1/s1 |
| Smiles | C[C@@H]1[C@H]2[C@H](C[C@]3([C@H](O3)C[C@@H](C4=C[C@H]2OC4=O)OC(=O)C)C)OC1=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Polyschistum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coptis Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients