[(1S,2S,4R,6R,8R,9R,12R,13R,14R,16R,19R)-6,9,14-trihydroxy-10,14-dimethyl-5-methylidene-18-oxo-7,17,20-trioxahexacyclo[11.5.1.19,12.01,12.04,8.016,19]icos-10-en-2-yl] acetate
PubChem CID: 163027338
Connections displayed (default: 10).
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| Topological Polar Surface Area | 132.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 974.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,4R,6R,8R,9R,12R,13R,14R,16R,19R)-6,9,14-trihydroxy-10,14-dimethyl-5-methylidene-18-oxo-7,17,20-trioxahexacyclo[11.5.1.19,12.01,12.04,8.016,19]icos-10-en-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | -1.6 |
| Molecular Formula | C22H26O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BILSMHBWRCOPGJ-ICUJYLCSSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -3.888 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.367 |
| Compound Name | [(1S,2S,4R,6R,8R,9R,12R,13R,14R,16R,19R)-6,9,14-trihydroxy-10,14-dimethyl-5-methylidene-18-oxo-7,17,20-trioxahexacyclo[11.5.1.19,12.01,12.04,8.016,19]icos-10-en-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3998342000000012 |
| Inchi | InChI=1S/C22H26O9/c1-8-6-20-15-14-12(7-19(15,4)26)29-18(25)21(14,20)13(28-10(3)23)5-11-9(2)17(24)30-16(11)22(8,27)31-20/h6,11-17,24,26-27H,2,5,7H2,1,3-4H3/t11-,12-,13+,14-,15-,16-,17-,19-,20-,21+,22-/m1/s1 |
| Smiles | CC1=C[C@@]23[C@@H]4[C@@H]5[C@@]2([C@H](C[C@H]6[C@H]([C@@]1(O3)O)O[C@H](C6=C)O)OC(=O)C)C(=O)O[C@@H]5C[C@@]4(C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Poiretii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cratoxylum Cochinchinense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gentiana Triflora (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Juniperus Sabina (Plant) Rel Props:Source_db:cmaup_ingredients