14-Deoxyxyloccensin K
PubChem CID: 54582218
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| Compound Synonyms | 14-Deoxyxyloccensin K, CHEBI:68098, CHEMBL1782588, Q27136588 |
|---|---|
| Topological Polar Surface Area | 92.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 943.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl 2-[(1S,2R,5R,6S,11R,13S,14R,16S)-6-(furan-3-yl)-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 | 2.9 |
| Is Pains | False |
| Molecular Formula | C27H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MHWKYWFNOIHYQM-BUMGVENXSA-N |
| Fcsp3 | 0.7407407407407407 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 14-Deoxyxyloccensin K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.23 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 470.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 470.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.448207929411765 |
| Inchi | InChI=1S/C27H34O7/c1-24(2)17(10-19(28)31-5)26(4)16-6-8-25(3)18(27(16)12-15(21(26)30)23(24)34-27)11-20(29)33-22(25)14-7-9-32-13-14/h7,9,13,15-18,22-23H,6,8,10-12H2,1-5H3/t15-,16-,17+,18?,22-,23-,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(C1CC(=O)O[C@@H]2C6=COC=C6)O5)(C)C)CC(=O)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chisocheton Ceramicus (Plant) Rel Props:Source_db:cmaup_ingredients