Kauran-18-al
PubChem CID: 129848146
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| Compound Synonyms | kauran-18-al |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| 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 |
| Deep Smiles | O=CC[C@@]CCCC[C@@H]6CC[C@@][C@H]%10CC[C@@H]C6)[C@@H]C7)C))))))))))C)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 2-[(1S,4S,9S,10R,13S,14R)-5,5,14-trimethyl-9-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]acetaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H34O |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Inchi Key | TYQFXTOZUYTXRA-SBPVMYIFSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | kauran-18-al |
| Esol Class | Moderately soluble |
| Functional Groups | CC=O |
| Compound Name | Kauran-18-al |
| Exact Mass | 302.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.261 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 302.5 |
| Gi Absorption | True |
| 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/C21H34O/c1-15-13-20-10-7-17-19(2,3)8-4-9-21(17,11-12-22)18(20)6-5-16(15)14-20/h12,15-18H,4-11,13-14H2,1-3H3/t15-,16+,17+,18-,20+,21+/m1/s1 |
| Smiles | C[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
FOUND_INto/from Endostemon Viscosus (Plant) Rel Props:Reference:ISBN:9770972795006