Rel-Khayseneganin D
PubChem CID: 71658779
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| Compound Synonyms | Rel-Khayseneganin D, CHEMBL2332192 |
|---|---|
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 990.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (2R)-2-[(1S,3S,8S,9R,10R,13S,14S)-14-(furan-3-yl)-7,7,9,13-tetramethyl-18-methylidene-5,16-dioxo-2,6,15-trioxatetracyclo[8.7.1.01,13.03,9]octadecan-8-yl]-2-hydroxyacetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C27H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZMQOORLOIIGRA-KFHOXVFPSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.575 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.141 |
| Compound Name | Rel-Khayseneganin D |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.06094977777778 |
| Inchi | InChI=1S/C27H34O9/c1-14-16-7-9-25(4)22(15-8-10-33-13-15)34-19(29)12-27(14,25)35-17-11-18(28)36-24(2,3)21(26(16,17)5)20(30)23(31)32-6/h8,10,13,16-17,20-22,30H,1,7,9,11-12H2,2-6H3/t16-,17-,20+,21-,22-,25-,26-,27-/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3C(=C)[C@]1(CC(=O)O[C@H]2C4=COC=C4)O[C@@H]5[C@]3([C@H](C(OC(=O)C5)(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