ent-16beta,17-Dihydroxykauran-19-al
PubChem CID: 3001696
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| Compound Synonyms | CHEMBL522636, ent-16.beta.,17-Dihydroxykauran-19-al, hydroxy-(hydroxymethyl)-dimethyl-[?]carbaldehyde |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 519.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,5R,9S,10R,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ACIODAKBJVREKJ-KSLKBLKXSA-N |
| Fcsp3 | 0.95 |
| Logs | -3.456 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.299 |
| Compound Name | ent-16beta,17-Dihydroxykauran-19-al |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7991326000000005 |
| Inchi | InChI=1S/C20H32O3/c1-17(12-21)7-3-8-18(2)15(17)6-9-19-10-14(4-5-16(18)19)20(23,11-19)13-22/h12,14-16,22-23H,3-11,13H2,1-2H3/t14-,15-,16+,17+,18-,19+,20-/m1/s1 |
| Smiles | C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)C)C=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients