[(1R,2S,3R,7R,8S,9R,11S,13S)-1,9-dihydroxy-9,13-dimethyl-2-[(Z)-2-methylbut-2-enoyl]oxy-4-methylidene-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-8-yl] (2R)-2-methylbutanoate
PubChem CID: 21603602
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| Compound Synonyms | 75102-66-8, (Z)-2-Methyl-2-butenoic acid[(3ar,4s,5r,6s,8s,10r,11s,11ar)-dodecahydro-5,10-dihydroxy-6,10-dimethyl-3-methylene-11-[(R)-2-methyl-1-oxobutoxy]-2-oxo-5,8-epoxycyclodeca[b]furan-4-yl]ester |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCC3CCC(C3)CC2C1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | CC[C@H]C=O)O[C@H][C@@H]OC=O)C=C)[C@H]5[C@H]OC=O)/C=CC))/C))))[C@@]O[C@H]C[C@@]%12C)O)))C[C@@H]5C)))))O)))))))))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | CC1C(O)OC2CCCC3CCC(CC21)O3 |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 895.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2S,3R,7R,8S,9R,11S,13S)-1,9-dihydroxy-9,13-dimethyl-2-[(Z)-2-methylbut-2-enoyl]oxy-4-methylidene-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-8-yl] (2R)-2-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H36O9 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CCCC3CCC(CC12)O3 |
| Inchi Key | LYSXXZROYWKWEQ-ZQZQXELWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | ineupatolide |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, C=C1CCOC1=O, CO, COC(C)=O, CO[C@](C)(C)O |
| Compound Name | [(1R,2S,3R,7R,8S,9R,11S,13S)-1,9-dihydroxy-9,13-dimethyl-2-[(Z)-2-methylbut-2-enoyl]oxy-4-methylidene-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-8-yl] (2R)-2-methylbutanoate |
| Exact Mass | 480.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 480.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H36O9/c1-8-12(3)21(26)32-19-17-15(6)23(28)31-18(17)20(33-22(27)13(4)9-2)24(7,29)11-16-10-14(5)25(19,30)34-16/h8,13-14,16-20,29-30H,6,9-11H2,1-5,7H3/b12-8-/t13-,14+,16+,17-,18-,19+,20+,24-,25-/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@H]1[C@H]2[C@H]([C@@H]([C@]3([C@H](C[C@H](O3)C[C@@]1(C)O)C)O)OC(=O)/C(=C\C)/C)C(=C)C(=O)O2 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Inula Eupatorioides (Plant) Rel Props:Reference:ISBN:9788185042114