7,11,14-Trihydroxy-15-oxokaur-16-en-20-yl acetate
PubChem CID: 500085
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| Compound Synonyms | 7,11,14-Trihydroxy-15-oxokaur-16-en-20-yl acetate |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2,11,16-trihydroxy-5,5-dimethyl-14-methylidene-15-oxo-9-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OHNVJXDBOKZLFC-UHFFFAOYSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.082 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.698 |
| Compound Name | 7,11,14-Trihydroxy-15-oxokaur-16-en-20-yl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0771504000000003 |
| Inchi | InChI=1S/C22H32O6/c1-11-13-8-14(24)17-21(10-28-12(2)23)7-5-6-20(3,4)15(21)9-16(25)22(17,18(11)26)19(13)27/h13-17,19,24-25,27H,1,5-10H2,2-4H3 |
| Smiles | CC(=O)OCC12CCCC(C1CC(C34C2C(CC(C3O)C(=C)C4=O)O)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Flexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients