[(3S,3aS,5aR,6S,8R,9aS,9bS)-8-hydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-6-yl] acetate
PubChem CID: 101607172
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CCCC(C)C3C2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@H]C[C@@H]O)C=C)[C@H][C@@]6C)CC[C@@H][C@@H]6OC=O)[C@H]5C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CCC3CC(O)OC3C12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 527.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3S,3aS,5aR,6S,8R,9aS,9bS)-8-hydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-6-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H24O5 |
| Scaffold Graph Node Bond Level | C=C1CCCC2CCC3CC(=O)OC3C12 |
| Inchi Key | SLOXZTURMQKWSH-FWUMSREZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1-acetylerivanin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CO, COC(C)=O |
| Compound Name | [(3S,3aS,5aR,6S,8R,9aS,9bS)-8-hydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-6-yl] acetate |
| Exact Mass | 308.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 308.4 |
| 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/C17H24O5/c1-8-11-5-6-17(4)13(21-10(3)18)7-12(19)9(2)14(17)15(11)22-16(8)20/h8,11-15,19H,2,5-7H2,1,3-4H3/t8-,11-,12+,13-,14+,15-,17-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@]3([C@H](C[C@H](C(=C)[C@@H]3[C@H]2OC1=O)O)OC(=O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Senecio Chrysanthemoides (Plant) Rel Props:Reference:ISBN:9788185042145