19-Formyl-ent-kauran-17-oic acid
PubChem CID: 5481055
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| Compound Synonyms | formyl(dimethyl)[?]carboxylic acid, 19-Formyl-ent-kauran-17-oic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Np Classifier Class | Norkaurane diterpenoids |
| Deep Smiles | O=C[C@]C)CCC[C@@][C@@H]6CC[C@][C@H]6CC[C@H]C6)[C@@H]C7)C=O)O)))))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 543.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,5R,9S,10R,13R,14R)-5-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H30O3 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Inchi Key | KVKFKHMIIMGSRS-ZDHQBLGZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 19-formyl-ent-kauran-17-oic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC=O |
| Compound Name | 19-Formyl-ent-kauran-17-oic acid |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H30O3/c1-18(12-21)7-3-8-19(2)15(18)6-9-20-10-13(4-5-16(19)20)14(11-20)17(22)23/h12-16H,3-11H2,1-2H3,(H,22,23)/t13-,14-,15-,16+,18+,19-,20+/m1/s1 |
| Smiles | C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@H](C4)C(=O)O)C)C=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
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FOUND_INto/from Annona Squamosa (Plant) Rel Props:Reference:ISBN:9788172363130