(1S,4S,6S,9S,10R,14S)-6-ethenyl-6,9,14-trimethyltetracyclo[8.5.0.01,14.04,9]pentadecane
PubChem CID: 101286199
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC13CC1CCCC23 |
| Np Classifier Class | Devadarane diterpenoids |
| Deep Smiles | C=C[C@@]C)CC[C@][C@H]C6)CC[C@][C@@H]6CCC[C@]6C7)C))))))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC13CC1CCCC23 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 451.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4S,6S,9S,10R,14S)-6-ethenyl-6,9,14-trimethyltetracyclo[8.5.0.01,14.04,9]pentadecane |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC13CC1CCCC23 |
| Inchi Key | BQPZRCWCEAVBRV-XSEPRYCASA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (+)-devadarene |
| Esol Class | Poorly soluble |
| Functional Groups | C=CC |
| Compound Name | (1S,4S,6S,9S,10R,14S)-6-ethenyl-6,9,14-trimethyltetracyclo[8.5.0.01,14.04,9]pentadecane |
| Exact Mass | 272.25 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.25 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 272.5 |
| 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/C20H32/c1-5-17(2)11-12-19(4)15(13-17)8-10-20-14-18(20,3)9-6-7-16(19)20/h5,15-16H,1,6-14H2,2-4H3/t15-,16+,17-,18-,19-,20-/m0/s1 |
| Smiles | C[C@@]1(CC[C@]2([C@H](C1)CC[C@]34[C@@H]2CCC[C@]3(C4)C)C)C=C |
| 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 Erythroxylum Monogynum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279