(1S,4S,9S,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane
PubChem CID: 9548699
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| Compound Synonyms | kaurane, (1S,4S,9S,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane, CHEBI:36539, Q27116876 |
|---|---|
| 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)CCC13CCC(CCC21)C3 |
| Np Classifier Class | Kaurane and Phyllocladane diterpenoids, Norkaurane diterpenoids |
| Deep Smiles | C[C@@H]C[C@@]C[C@@H]5CC[C@@H]6[C@@][C@@H]CC%10))CC)C)CCC6)))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 408.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4S,9S,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H34 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IVZWRQBQDVHDNG-XWIHJEQYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 1.0 |
| Logs | -5.838 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.136 |
| Synonyms | ent-kaurane, kaurane |
| Esol Class | Poorly soluble |
| Compound Name | (1S,4S,9S,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 274.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.266 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 274.5 |
| 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 |
| Esol | -6.405450399999999 |
| Inchi | InChI=1S/C20H34/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h14-17H,5-13H2,1-4H3/t14-,15+,16+,17-,19+,20+/m1/s1 |
| Smiles | C[C@@H]1C[C@]23CC[C@@H]4[C@@]([C@H]2CC[C@H]1C3)(CCCC4(C)C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
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