(13alpha,16beta)-Kauran-16-ol
PubChem CID: 12302786
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| Compound Synonyms | (13alpha,16beta)-kauran-16-ol, phyllocladan-16alpha-ol, ent-kauran-16beta-ol, SCHEMBL16335450, CHEBI:53643, (1R,4S,9S,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Np Classifier Class | Kaurane and Phyllocladane diterpenoids |
| Deep Smiles | C[C@@]O)C[C@@]C[C@H]5CC[C@@H]6[C@@][C@@H]CC%10))CC)C)CCC6)))))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4S,9S,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H34O |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Inchi Key | FZSRMADKTOBCNT-IVPKFJTLSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | ent-kauran-16beta-ol |
| Esol Class | Moderately soluble |
| Functional Groups | CO |
| Compound Name | (13alpha,16beta)-Kauran-16-ol |
| Exact Mass | 290.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.261 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 290.5 |
| 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/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3/t14-,15+,16-,18+,19-,20-/m1/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC[C@@]34[C@@H]2CC[C@H](C3)[C@](C4)(C)O)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
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