[(3aS,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (2R)-2-methylbutanoate
PubChem CID: 101688205
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| Compound Synonyms | CHEMBL4747459 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCCCC2CC(C)C(C)C2C1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | CC[C@H]C=O)O[C@@H][C@H]OC=O)C=C)[C@@H]5CC=O)[C@@H]CCC[C@]%13C)O)))))C))))))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCCCCCC(O)CC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 597.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3aS,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (2R)-2-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H30O6 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CCCCCCC(=O)CC12 |
| Inchi Key | OVXUCZUDXTYPCU-DUGSKPGWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | ineupatorolide a |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(C)=O, CO, COC(C)=O |
| Compound Name | [(3aS,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (2R)-2-methylbutanoate |
| Exact Mass | 366.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| 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/C20H30O6/c1-6-11(2)18(22)26-17-16-14(13(4)19(23)25-16)10-15(21)12(3)8-7-9-20(17,5)24/h11-12,14,16-17,24H,4,6-10H2,1-3,5H3/t11-,12-,14+,16+,17-,20+/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@@H]1[C@@H]2[C@@H](CC(=O)[C@@H](CCC[C@]1(C)O)C)C(=C)C(=O)O2 |
| 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 Inula Eupatorioides (Plant) Rel Props:Reference:ISBN:9788185042114