13-nor-trans-Eudesma-4(15),7-dien-11-one
PubChem CID: 91749517
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| Compound Synonyms | TUDQWZYQYYRFMJ-KGLIPLIRSA-N, 13-nor-trans-Eudesma-4(15),7-dien-11-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | C=CCCC[C@@][C@@H]6CC=CC6))C=O)C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1CCCC2CCCCC12 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 337.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[(4aS,8aR)-4a-methyl-8-methylidene-1,4,5,6,7,8a-hexahydronaphthalen-2-yl]ethanone |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20O |
| Scaffold Graph Node Bond Level | C=C1CCCC2CC=CCC12 |
| Inchi Key | TUDQWZYQYYRFMJ-KGLIPLIRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 13-nor-trans-eudesma-4(15),7-dien-11-one |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C(C)C(C)=O |
| Compound Name | 13-nor-trans-Eudesma-4(15),7-dien-11-one |
| Exact Mass | 204.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 204.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H20O/c1-10-5-4-7-14(3)8-6-12(11(2)15)9-13(10)14/h6,13H,1,4-5,7-9H2,2-3H3/t13-,14+/m1/s1 |
| Smiles | CC(=O)C1=CC[C@@]2(CCCC(=C)[C@H]2C1)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:ISBN:9788171360536