Ent-7alpha-hydroxy-18-acetoxykaur-16-ene
PubChem CID: 56649365
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| Compound Synonyms | CHEBI:69105, CHEMBL2337576, ent-7alpha-hydroxy-18-acetoxykaur-16-ene, Q27137446 |
|---|---|
| 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 | [(1R,2R,4S,5S,9R,10S,13S)-2-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Is Pains | False |
| Molecular Formula | C22H34O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DVQAFABFSBJZIB-NXWUBYMWSA-N |
| Fcsp3 | 0.8636363636363636 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Ent-7alpha-hydroxy-18-acetoxykaur-16-ene |
| 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 | -4.6568682 |
| Inchi | InChI=1S/C22H34O3/c1-14-11-22-12-16(14)6-7-17(22)21(4)9-5-8-20(3,13-25-15(2)23)18(21)10-19(22)24/h16-19,24H,1,5-13H2,2-4H3/t16-,17-,18+,19+,20+,21-,22-/m0/s1 |
| Smiles | CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@@H](C3)C(=C)C4)O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients