17-Acetoxyjolkinolide B
PubChem CID: 11646757
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| Compound Synonyms | 17-acetoxyjolkinolide B, [(1S,3R,8R,10R,11R,12R,17R)-12,16,16-trimethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-5-yl]methyl acetate, ((1S,3R,8R,10R,11R,12R,17R)-12,16,16-trimethyl-6-oxo-2,7,9-trioxahexacyclo(9.8.0.01,3.04,8.08,10.012,17)nonadec-4-en-5-yl)methyl acetate, 17-AJB CPD, CHEMBL495859 |
|---|---|
| Topological Polar Surface Area | 77.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 844.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,3R,8R,10R,11R,12R,17R)-12,16,16-trimethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-5-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GYXLGRPTVRBMFK-OVURXTQHSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.858 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.851 |
| Compound Name | 17-Acetoxyjolkinolide B |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6065520000000015 |
| Inchi | InChI=1S/C22H28O6/c1-11(23)25-10-12-14-16-21(26-16)9-6-13-19(2,3)7-5-8-20(13,4)15(21)17-22(14,27-17)28-18(12)24/h13,15-17H,5-10H2,1-4H3/t13-,15+,16-,17-,20-,21+,22-/m1/s1 |
| Smiles | CC(=O)OCC1=C2[C@@H]3[C@]4(O3)CC[C@H]5[C@]([C@@H]4[C@@H]6[C@]2(O6)OC1=O)(CCCC5(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all