Desfurano-6alpha-hydroxyazadiradione
PubChem CID: 21592304
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| Compound Synonyms | Desfurano-6alpha-hydroxyazadiradione, CHEMBL491380, [(5R,6R,7S,8R,9R,10R,13S)-6-hydroxy-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 866.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(5R,6R,7S,8R,9R,10R,13S)-6-hydroxy-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C24H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HKVOPFDXIGAKHQ-CXCOWLLISA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -4.317 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.447 |
| Compound Name | Desfurano-6alpha-hydroxyazadiradione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.137893000000002 |
| Inchi | InChI=1S/C24H32O5/c1-13(25)29-20-18(28)19-21(2,3)17(27)8-10-23(19,5)15-7-9-22(4)12-14(26)11-16(22)24(15,20)6/h8,10-11,15,18-20,28H,7,9,12H2,1-6H3/t15-,18-,19+,20-,22+,23-,24-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]([C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)C[C@@]4(CC3)C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all