Ent-11beta-acetoxykaur-16-en-18-ol
PubChem CID: 56649337
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| Compound Synonyms | CHEBI:69102, ent-11beta-acetoxykaur-16-en-18-ol, Q27137443 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 598.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,4S,5S,9R,10R,11S,13R)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Is Pains | False |
| Molecular Formula | C22H34O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JQQCJMJWAMYCKT-ANKZGDQGSA-N |
| Fcsp3 | 0.8636363636363636 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Ent-11beta-acetoxykaur-16-en-18-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.251 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 346.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7702682 |
| Inchi | InChI=1S/C22H34O3/c1-14-11-22-9-6-18-20(3,13-23)7-5-8-21(18,4)19(22)17(25-15(2)24)10-16(14)12-22/h16-19,23H,1,5-13H2,2-4H3/t16-,17-,18+,19-,20+,21+,22+/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@H]2C[C@]3([C@@H]1[C@@]4(CCC[C@]([C@H]4CC3)(C)CO)C)CC2=C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients