methyl (1S,4S,5R,9S,10R,13S,14S)-5-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate
PubChem CID: 44575402
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| Compound Synonyms | CHEMBL471387 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 557.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1S,4S,5R,9S,10R,13S,14S)-5-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C21H32O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BFOXEUCMTIYJAE-VEKCFWPQSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -4.647 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.582 |
| Compound Name | methyl (1S,4S,5R,9S,10R,13S,14S)-5-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 332.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8849008 |
| Inchi | InChI=1S/C21H32O3/c1-19(13-22)8-4-9-20(2)16(19)7-10-21-11-14(5-6-17(20)21)15(12-21)18(23)24-3/h13-17H,4-12H2,1-3H3/t14-,15-,16+,17-,19-,20+,21-/m0/s1 |
| Smiles | C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@@H](C3)[C@H](C4)C(=O)OC)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