[(1S,2R,4R,6S,7Z,10R)-6-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylprop-2-enoate
PubChem CID: 101218858
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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 | CC1CC2CCCCCCC3CC3C2C1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | CC=O)OCC=C[C@@H]C/C=C[C@H]C[C@@][C@@H][C@H]%10OC%13=O))))O3))C)))OC=O)C)))))/C)))OC=O)C=C)C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCCCCC3OC3C2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 928.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2R,4R,6S,7Z,10R)-6-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylprop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H28O9 |
| Scaffold Graph Node Bond Level | O=C1C=C2CCC=CCCC3OC3C2O1 |
| Inchi Key | SRMBMFNQVJKFFX-FTJHWHSRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | glaucolide e |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=CC, C=C(C)C(=O)OC, CC(=O)OC, CC1=C(C)COC1=O, COC(C)=O, C[C@@]1(C)O[C@@H]1C |
| Compound Name | [(1S,2R,4R,6S,7Z,10R)-6-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylprop-2-enoate |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H28O9/c1-11(2)21(26)30-17-8-12(3)7-15(29-14(5)25)9-23(6)20(32-23)19-18(17)16(22(27)31-19)10-28-13(4)24/h7,15,17,19-20H,1,8-10H2,2-6H3/b12-7-/t15-,17-,19+,20-,23-/m1/s1 |
| Smiles | C/C/1=C/[C@H](C[C@@]2([C@H](O2)[C@@H]3C(=C(C(=O)O3)COC(=O)C)[C@@H](C1)OC(=O)C(=C)C)C)OC(=O)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 Cyanthillium Cinereum (Plant) Rel Props:Reference:ISBN:9788172361792