Khayanone
PubChem CID: 71720627
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| Compound Synonyms | Khayanone, CHEMBL2332201, 345289-50-1 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (2R)-2-[(1S,2R,5R,6R,10R,11S,13S,16S)-6-(furan-3-yl)-11-hydroxy-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadecan-16-yl]-2-hydroxyacetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C27H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKXWKJLURBIZRZ-BOOJFYEFSA-N |
| Fcsp3 | 0.7037037037037037 |
| Logs | -3.809 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.245 |
| Compound Name | Khayanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 502.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.859349777777779 |
| Inchi | InChI=1S/C27H34O9/c1-24(2)19(18(29)23(32)34-5)26(4)15-6-8-25(3)16(27(15,33)11-14(20(24)30)21(26)31)10-17(28)36-22(25)13-7-9-35-12-13/h7,9,12,14-16,18-19,22,29,33H,6,8,10-11H2,1-5H3/t14-,15+,16+,18+,19-,22-,25+,26+,27+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]4([C@H](C(C(=O)[C@@H](C4=O)C[C@@]3([C@@H]1CC(=O)O[C@H]2C5=COC=C5)O)(C)C)[C@H](C(=O)OC)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Khaya Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients