(1S,3S,7R,8R,9R,12S,14S,16R)-16-hydroxy-9,14-dimethyl-2,6,11,17-tetraoxapentacyclo[12.2.1.03,7.07,16.08,12]heptadecane-5,10-dione
PubChem CID: 21578069
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | YWKBPMIFYCPBKO-APWQAVBJSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Compound Name | (1S,3S,7R,8R,9R,12S,14S,16R)-16-hydroxy-9,14-dimethyl-2,6,11,17-tetraoxapentacyclo[12.2.1.03,7.07,16.08,12]heptadecane-5,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.105 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 310.3 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,3S,7R,8R,9R,12S,14S,16R)-16-hydroxy-9,14-dimethyl-2,6,11,17-tetraoxapentacyclo[12.2.1.03,7.07,16.08,12]heptadecane-5,10-dione |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -1.5244724 |
| Inchi | InChI=1S/C15H18O7/c1-6-10-7(19-11(6)17)4-13(2)5-14(18)12(22-13)20-8-3-9(16)21-15(8,10)14/h6-8,10,12,18H,3-5H2,1-2H3/t6-,7+,8+,10-,12+,13+,14+,15+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@H](C[C@]3(C[C@]4([C@]25[C@H](CC(=O)O5)O[C@H]4O3)O)C)OC1=O |
| Xlogp | -0.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H18O7 |
- 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