methyl (1S,2R,4R,7E,9S,10S,11R)-9-acetyloxy-4-methyl-12-methylidene-10-(2-methylprop-2-enoyloxy)-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
PubChem CID: 101915963
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C3CC3CCCCCCC2C1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | COC=O)/C=C/CC[C@@]C)O[C@@H]3[C@@H][C@@H][C@@H][C@H]%11OC=O)C))))OC=O)C=C)C)))))C=C)C=O)O5 |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2C1CCCCCCC1OC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 885.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1S,2R,4R,7E,9S,10S,11R)-9-acetyloxy-4-methyl-12-methylidene-10-(2-methylprop-2-enoyloxy)-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H26O9 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCC=CCCC1OC12 |
| Inchi Key | LJKGHMJIYVXYAL-NIWVQZBGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | fluctuadin |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC, C=C(C)C(=O)OC, C=C1CCOC1=O, CC(=O)OC, C[C@@]1(C)O[C@@H]1C |
| Compound Name | methyl (1S,2R,4R,7E,9S,10S,11R)-9-acetyloxy-4-methyl-12-methylidene-10-(2-methylprop-2-enoyloxy)-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate |
| Exact Mass | 434.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 434.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H26O9/c1-10(2)19(24)29-16-14-11(3)20(25)30-17(14)18-22(5,31-18)9-7-8-13(21(26)27-6)15(16)28-12(4)23/h8,14-18H,1,3,7,9H2,2,4-6H3/b13-8+/t14-,15+,16+,17+,18-,22-/m1/s1 |
| Smiles | CC(=C)C(=O)O[C@H]1[C@@H]2[C@@H]([C@@H]3[C@](O3)(CC/C=C(\[C@@H]1OC(=O)C)/C(=O)OC)C)OC(=O)C2=C |
| 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 Enydra Fluctuans (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172361792; ISBN:9788185042084