Sabadelin
PubChem CID: 101006011
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| Compound Synonyms | Sabadelin, CHEBI:196405, (2S)-2-methyl-4-[(Z)-14-[(2S,3R)-3-tetradecyloxiran-2-yl]tetradec-11-enyl]-2H-uran-5-one |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S)-2-methyl-4-[(Z)-14-[(2S,3R)-3-tetradecyloxiran-2-yl]tetradec-11-enyl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 13.8 |
| Molecular Formula | C35H62O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LMDZVARATIVDAM-BEUIWZDMSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.783 |
| Rotatable Bond Count | 27.0 |
| Logd | 5.803 |
| Compound Name | Sabadelin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.47 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.47 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 530.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -10.030843600000003 |
| Inchi | InChI=1S/C35H62O3/c1-3-4-5-6-7-8-9-13-16-19-22-25-28-33-34(38-33)29-26-23-20-17-14-11-10-12-15-18-21-24-27-32-30-31(2)37-35(32)36/h20,23,30-31,33-34H,3-19,21-22,24-29H2,1-2H3/b23-20-/t31-,33+,34-/m0/s1 |
| Smiles | CCCCCCCCCCCCCC[C@@H]1[C@@H](O1)CC/C=C\CCCCCCCCCCC2=C[C@@H](OC2=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:cmaup_ingredients