[(1S,2R,4S,6R,8S,11S,12R,16S,19S)-13,13-dimethyl-3-methylidene-18-oxo-7,9,17-trioxahexacyclo[9.7.1.11,4.06,19.08,12.011,16]icosan-2-yl] acetate
PubChem CID: 101277402
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| Topological Polar Surface Area | 71.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 803.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,4S,6R,8S,11S,12R,16S,19S)-13,13-dimethyl-3-methylidene-18-oxo-7,9,17-trioxahexacyclo[9.7.1.11,4.06,19.08,12.011,16]icosan-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BZMAMKVTSYOXJO-OIHOHIAZSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -5.447 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.01 |
| Compound Name | [(1S,2R,4S,6R,8S,11S,12R,16S,19S)-13,13-dimethyl-3-methylidene-18-oxo-7,9,17-trioxahexacyclo[9.7.1.11,4.06,19.08,12.011,16]icosan-2-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.401652000000001 |
| Inchi | InChI=1S/C22H28O6/c1-10-12-7-13-15-21(8-12,17(10)26-11(2)23)19(24)28-14-5-6-20(3,4)16-18(27-13)25-9-22(14,15)16/h12-18H,1,5-9H2,2-4H3/t12-,13-,14+,15-,16-,17-,18+,21+,22+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C(=C)[C@@H]2C[C@@H]3[C@@H]4[C@]1(C2)C(=O)O[C@@H]5[C@@]46CO[C@H]([C@@H]6C(CC5)(C)C)O3 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients