Xerophilusin F
PubChem CID: 44445779
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| Compound Synonyms | xerophilusin F, CHEMBL401393, 303094-80-6 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 876.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2S,3S,5S,8S,9R,11R,16S,17R)-9,16,17-trihydroxy-12,12-dimethyl-6-methylidene-7,10-dioxo-3-pentacyclo[7.6.1.15,8.01,11.02,8]heptadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MOEKVDYJSLTUSU-PYEDPNNMSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -3.928 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.747 |
| Compound Name | Xerophilusin F |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4802458 |
| Inchi | InChI=1S/C22H28O7/c1-9-11-8-12(29-10(2)23)13-20-7-5-6-19(3,4)14(20)17(26)22(28,18(20)27)21(13,15(9)24)16(11)25/h11-14,16,18,25,27-28H,1,5-8H2,2-4H3/t11-,12-,13-,14+,16+,18-,20+,21-,22-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2[C@H]([C@]3([C@@H]1[C@]45CCCC([C@H]4C(=O)[C@@]3([C@H]5O)O)(C)C)C(=O)C2=C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients