Xylocensin K
PubChem CID: 15276113
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| Compound Synonyms | Xylocensin K, CHEMBL1082138 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 992.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl 2-[(1S,2R,5S,6R,10S,11S,13S,14R,16S)-6-(furan-3-yl)-10-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadecan-16-yl]acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Is Pains | False |
| Molecular Formula | C27H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OQQDWKJSAQRSAX-CJAIBOSUSA-N |
| Fcsp3 | 0.7407407407407407 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Xylocensin K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.225 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 486.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8827924857142877 |
| Inchi | InChI=1S/C27H34O8/c1-23(2)17(10-18(28)32-5)25(4)16-6-8-24(3)21(14-7-9-33-13-14)34-19(29)12-27(24,31)26(16)11-15(20(25)30)22(23)35-26/h7,9,13,15-17,21-22,31H,6,8,10-12H2,1-5H3/t15-,16-,17+,21-,22-,24+,25-,26+,27+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]4([C@H](C([C@H]5[C@@H](C4=O)C[C@]3([C@@]1(CC(=O)O[C@@H]2C6=COC=C6)O)O5)(C)C)CC(=O)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylocarpus Granatum (Plant) Rel Props:Source_db:cmaup_ingredients