(1R,2R,4S,5R,9S,10S,12R,13R,14S)-2-hydroxy-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
PubChem CID: 101316716
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC13CC4C(CC21)C4C3 |
| Np Classifier Class | Trachylobane diterpenoids |
| Deep Smiles | O[C@@H]C[C@H][C@@][C@H][C@]6C[C@@H][C@]C5)[C@@H]3C7))C))))))C)CCC[C@@]6C)C=O)O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC13CC4C(CC21)C4C3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 602.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,4S,5R,9S,10S,12R,13R,14S)-2-hydroxy-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H30O3 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC13CC4C(CC21)C4C3 |
| Inchi Key | REFPIPGRFRVTDA-UXFRUBCJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | ciliaric, ciliaric acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CO |
| Compound Name | (1R,2R,4S,5R,9S,10S,12R,13R,14S)-2-hydroxy-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic 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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H30O3/c1-17-5-4-6-18(2,16(22)23)13(17)8-15(21)20-9-12-11(7-14(17)20)19(12,3)10-20/h11-15,21H,4-10H2,1-3H3,(H,22,23)/t11-,12+,13+,14+,15-,17-,18-,19-,20-/m1/s1 |
| Smiles | C[C@@]12CCC[C@@]([C@H]1C[C@H]([C@]34[C@H]2C[C@@H]5[C@H](C3)[C@@]5(C4)C)O)(C)C(=O)O |
| 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 Helianthus Annuus (Plant) Rel Props:Reference:ISBN:9788172361792