Ziza-6(13)-en-12-yl acetate
PubChem CID: 6428406
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| Compound Synonyms | Ziza-6(13)-en-12-yl acetate, BSDFLYIGEBAWIU-KUPILIRXSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3(CCCC13)C2 |
| Np Classifier Class | Zizaane sesquiterpenoids |
| Deep Smiles | CC=O)OC[C@H]CCC[C@]5CC[C@H]C5)CC7=C))C)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2CCC3(CCCC13)C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 423.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,2S,8R)-7,7-dimethyl-6-methylidene-2-tricyclo[6.2.1.01,5]undecanyl]methyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H26O2 |
| Scaffold Graph Node Bond Level | C=C1CC2CCC3(CCCC13)C2 |
| Inchi Key | BSDFLYIGEBAWIU-KUPILIRXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | ziza-6(13)-en-12-yl acetate |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, COC(C)=O |
| Compound Name | Ziza-6(13)-en-12-yl acetate |
| Exact Mass | 262.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 262.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H26O2/c1-11-15-6-5-14(10-19-12(2)18)17(15)8-7-13(9-17)16(11,3)4/h13-15H,1,5-10H2,2-4H3/t13-,14-,15?,17+/m1/s1 |
| Smiles | CC(=O)OC[C@H]1CCC2[C@]13CC[C@H](C3)C(C2=C)(C)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 Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699129