Desfuranoazadiradione
PubChem CID: 52952012
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| Compound Synonyms | DESFURANOAZADIRADIONE, CHEBI:67292, CHEMBL1774395, DTXSID801151896, Q27135751, (5alpha,7alpha,13alpha)-4,4,8-Trimethyl-3,16-dioxoandrosta-1,14-dien-7-yl acetate, (5I+/-,7I+/-,13I+/-)-7-(Acetyloxy)-4,4,8-trimethylandrosta-1,14-diene-3,16-dione, 146257-78-5 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 834.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(5R,7R,8R,9R,10R,13S)-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 | 4.1 |
| Molecular Formula | C24H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RACYWTTYSJTPOV-TUJRATNISA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -4.568 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.416 |
| Compound Name | Desfuranoazadiradione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 384.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.649799200000002 |
| Inchi | InChI=1S/C24H32O4/c1-14(25)28-20-12-17-21(2,3)19(27)8-10-23(17,5)16-7-9-22(4)13-15(26)11-18(22)24(16,20)6/h8,10-11,16-17,20H,7,9,12-13H2,1-6H3/t16-,17+,20-,22+,23-,24-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[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 |
| 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