(1R,2R,3R,6S,8S,10R,11R,12R)-11,12-dihydroxy-3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione
PubChem CID: 101731028
Connections displayed (default: 10).
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| Topological Polar Surface Area | 106.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 584.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,3R,6S,8S,10R,11R,12R)-11,12-dihydroxy-3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C15H18O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LSDUEOPWYFLQEQ-SGTFNGHYSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.265 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.339 |
| Compound Name | (1R,2R,3R,6S,8S,10R,11R,12R)-11,12-dihydroxy-3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 310.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3606724 |
| Inchi | InChI=1S/C15H18O7/c1-5-9-7-3-6(14(19)20-7)10(16)11(17)12-15(2,22-12)4-8(9)21-13(5)18/h3,5,7-12,16-17H,4H2,1-2H3/t5-,7-,8+,9+,10-,11-,12-,15+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@H](C[C@]3([C@H](O3)[C@@H]([C@@H](C4=C[C@H]2OC4=O)O)O)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