12-Deoxyisodomedin
PubChem CID: 44179098
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| Compound Synonyms | 12-Deoxyisodomedin, CHEMBL559923 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 775.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,4R,6S,8S,9R,10S,12S,13R,16R)-2,8,12,16-tetrahydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C22H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OJUPVBIXFGJPEJ-HUIAWTKHSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -2.647 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.641 |
| Compound Name | 12-Deoxyisodomedin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5493442 |
| Inchi | InChI=1S/C22H32O7/c1-9-17-11(24)6-13-21(5)12(7-15(26)22(13,18(9)27)19(17)28)20(3,4)16(8-14(21)25)29-10(2)23/h11-17,19,24-26,28H,1,6-8H2,2-5H3/t11-,12+,13-,14-,15+,16-,17+,19+,21+,22-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3C[C@@H]([C@@H]4[C@H]([C@@]3([C@@H](C[C@@H]2C1(C)C)O)C(=O)C4=C)O)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients