[(3aS,4R,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
PubChem CID: 102086274
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| 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 | CCCC=O)O[C@H]C=O)[C@H]C)CCC[C@][C@@H][C@@H][C@@H]%10C=C)C=O)O5)))))OC=O)CC)C)))))C)O))))))))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCCCCCC(O)CC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 772.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3aS,4R,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H36O8 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CCCCCCC(=O)CC12 |
| Inchi Key | UGJZEZDIJQDEKW-OIIIOHBWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | incaspitolide b |
| Esol Class | Moderately soluble |
| Functional Groups | C=C1CCOC1=O, CC(=O)OC, CC(C)=O, CO |
| Compound Name | [(3aS,4R,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate |
| Exact Mass | 452.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 452.5 |
| 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/C24H36O8/c1-8-13(4)22(27)30-18-16-15(6)23(28)31-19(16)20(32-21(26)12(2)3)24(7,29)11-9-10-14(5)17(18)25/h12-14,16,18-20,29H,6,8-11H2,1-5,7H3/t13?,14-,16-,18-,19+,20-,24+/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@@H]1[C@@H]2[C@@H]([C@H]([C@@](CCC[C@H](C1=O)C)(C)O)OC(=O)C(C)C)OC(=O)C2=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 Inula Cuspidata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114