CID 13895601
PubChem CID: 13895601
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| Compound Synonyms | LIPIFEROLIDE, 41059-80-7, (1aR,4E,7R,7aR,10aS,10bR)-7-Acetoxy-2,3,6,7,7a,8,10a,10b-octahydro-1a,5-dimethyl-8-methyleneoxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one, HY-N3378, CS-0024049, [(1S,2S,4R,7Z,10R,11R)-4,8-Dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CC3CCCCCCC2C1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@@H]C/C=CCC[C@@][C@H][C@@H][C@@H]%10C=C)C=O)O5)))))O3))C)))))/C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2C1CCCCCCC1OC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2S,4R,7Z,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H22O5 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCC=CCCC1OC12 |
| Inchi Key | ODYJJNFWFYUXSS-UMCWRFCTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | lipiferolide |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, C=C1CCOC1=O, CC(=O)OC, C[C@@]1(C)O[C@H]1C |
| Compound Name | CID 13895601 |
| Exact Mass | 306.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.4 |
| 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/C17H22O5/c1-9-6-5-7-17(4)15(22-17)14-13(10(2)16(19)21-14)12(8-9)20-11(3)18/h6,12-15H,2,5,7-8H2,1,3-4H3/b9-6-/t12-,13-,14+,15+,17-/m1/s1 |
| Smiles | C/C/1=C/CC[C@@]2([C@@H](O2)[C@@H]3[C@@H]([C@@H](C1)OC(=O)C)C(=C)C(=O)O3)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 Liriodendron Tulipifera (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17424934