ent-17-Norkauran-16-one
PubChem CID: 12740861
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| Compound Synonyms | ent-17-Norkauran-16-one, CHEBI:229110, (1S,4S,9S,10S,13S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-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 | CC1CC23CCC4CCCCC4C2CCC1C3 |
| Np Classifier Class | Norkaurane diterpenoids |
| Deep Smiles | O=CC[C@]C[C@@H]5CC[C@@H]6[C@@][C@@H]CC%10))CC)C)CCC6)))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CC23CCC4CCCCC4C2CCC1C3 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 451.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4S,9S,10S,13S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H30O |
| Scaffold Graph Node Bond Level | O=C1CC23CCC4CCCCC4C2CCC1C3 |
| Inchi Key | JJFSSTSAIZSCOF-DRACIFKTSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | ent-17-norkauran-16-one |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O |
| Compound Name | ent-17-Norkauran-16-one |
| Exact Mass | 274.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.23 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 274.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H30O/c1-17(2)8-4-9-18(3)15(17)7-10-19-11-13(14(20)12-19)5-6-16(18)19/h13,15-16H,4-12H2,1-3H3/t13-,15-,16+,18-,19-/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC[C@]34[C@@H]2CC[C@@H](C3)C(=O)C4)(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 Cryptomeria Japonica (Plant) Rel Props:Reference:ISBN:9788172362133