Xerophilusin X
PubChem CID: 44445745
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | XEROPHILUSIN X, ((1R,2S,3S,5S,7S,8R,9R,10S,11R,18R)-10-acetyloxy-7,9,18-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-3-yl) acetate, [(1R,2S,3S,5S,7S,8R,9R,10S,11R,18R)-10-acetyloxy-7,9,18-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate, CHEMBL251683, 950181-68-7 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 883.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,3S,5S,7S,8R,9R,10S,11R,18R)-10-acetyloxy-7,9,18-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C24H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MXUAEXLFUVYPMG-RRPWXPDESA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.801 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.721 |
| Compound Name | Xerophilusin X |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 450.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9614736000000006 |
| Inchi | InChI=1S/C24H34O8/c1-11-14-9-15(31-12(2)25)16-22-8-6-7-21(4,5)17(22)20(32-13(3)26)24(29,30-10-22)23(16,18(11)27)19(14)28/h14-20,27-29H,1,6-10H2,2-5H3/t14-,15-,16-,17+,18-,19+,20-,22+,23-,24-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2[C@H]([C@]3([C@@H]1[C@]45CCCC([C@H]4[C@@H]([C@@]3(OC5)O)OC(=O)C)(C)C)[C@H](C2=C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients