Kessoglycyl monoacetate
PubChem CID: 91747311
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| Compound Synonyms | Kessoglycyl monoacetate, KSJYGLBFXLTFDO-RYKSSSPPSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC(CC3)C2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CC=O)OCC[C@H]CC5[C@@]C)CC[C@H]C7)CO6)C)C)))O))))))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Oxepanes |
| Scaffold Graph Node Level | C1CC2CC3CCC(OC3)C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,5R,8S)-12-hydroxy-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-3-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H28O4 |
| Scaffold Graph Node Bond Level | C1CC2CC3CCC(OC3)C2C1 |
| Inchi Key | KSJYGLBFXLTFDO-RYKSSSPPSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | kessoglycyl monoacetate |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC, COC(C)=O |
| Compound Name | Kessoglycyl monoacetate |
| Exact Mass | 296.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 296.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H28O4/c1-9-6-14(20-10(2)18)15-11(9)7-12-13(19)8-17(15,5)21-16(12,3)4/h9,11-15,19H,6-8H2,1-5H3/t9-,11?,12+,13?,14?,15?,17-/m1/s1 |
| Smiles | C[C@@H]1CC(C2C1C[C@H]3C(C[C@]2(OC3(C)C)C)O)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199709/10)12:5<359::aid-ffj660>3.0.co;2-g