methyl (1S,2R,4R,7E,9S,10S,11R)-9-acetyloxy-4-methyl-10-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
PubChem CID: 101250074
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| 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 | C/C=CC=O)O[C@@H][C@@H]OC=O)C)))/C=CCC[C@@][C@@H][C@@H][C@@H]%10C=C)C=O)O5)))))O3))C)))))/C=O)OC))))))))/C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2C1CCCCCCC1OC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 914.0 |
| 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-10-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-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 | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H28O9 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCC=CCCC1OC12 |
| Inchi Key | FRJDOHXLSCQTIL-CXJCHJHQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | fluctuanin |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, C/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-10-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate |
| Exact Mass | 448.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 448.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H28O9/c1-7-11(2)20(25)30-17-15-12(3)21(26)31-18(15)19-23(5,32-19)10-8-9-14(22(27)28-6)16(17)29-13(4)24/h7,9,15-19H,3,8,10H2,1-2,4-6H3/b11-7-,14-9+/t15-,16+,17+,18+,19-,23-/m1/s1 |
| Smiles | C/C=C(/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 | 2.0 |
| 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