17-(Acetyloxy)-kauran-18-al
PubChem CID: 129864142
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| Compound Synonyms | 17-(acetyloxy)-kauran-18-al |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Np Classifier Class | Kaurane and Phyllocladane diterpenoids, Norkaurane diterpenoids |
| Deep Smiles | O=CC[C@@]CCCC[C@@H]6CC[C@][C@H]%10CC[C@@H]C6)[C@@H]C7)COC=O)C)))))))))))))C)C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 582.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,4S,9S,10R,13S,14R)-5,5-dimethyl-9-(2-oxoethyl)-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H36O3 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Inchi Key | NATXAGARNVQXID-ACXQXYJUSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 17-(acetyloxy)-kauran-18-al |
| Esol Class | Poorly soluble |
| Functional Groups | CC=O, COC(C)=O |
| Compound Name | 17-(Acetyloxy)-kauran-18-al |
| Exact Mass | 360.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 360.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H36O3/c1-16(25)26-15-18-14-22-10-7-19-21(2,3)8-4-9-23(19,11-12-24)20(22)6-5-17(18)13-22/h12,17-20H,4-11,13-15H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1 |
| Smiles | CC(=O)OC[C@@H]1C[C@@]23CC[C@@H]4[C@]([C@@H]2CC[C@H]1C3)(CCCC4(C)C)CC=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
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