Vicolide C
PubChem CID: 76312409
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| Compound Synonyms | VICOLIDE C, ((1S,2R,3S,5R,6R,8R,9R,10R,11S)-9-acetyloxy-2,6-dihydroxy-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo(9.3.0.03,5)tetradecan-10-yl) (2S)-2-methylbutanoate, (1S,2R,3S,5R,6R,8R,9R,10R,11S)-9-(Acetyloxy)-2,6-dihydroxy-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo(9.3.0.0,)tetradecan-10-yl (2R)-2-methylbutanoic acid, (1S,2R,3S,5R,6R,8R,9R,10R,11S)-9-(Acetyloxy)-2,6-dihydroxy-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.0,]tetradecan-10-yl (2R)-2-methylbutanoic acid, [(1S,2R,3S,5R,6R,8R,9R,10R,11S)-9-acetyloxy-2,6-dihydroxy-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl] (2S)-2-methylbutanoate, CHEMBL2269924, 81623-28-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3CC3CCCCCC2C1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | CC[C@@H]C=O)O[C@H][C@H]OC=O)C)))[C@H]C)C[C@@H]O)[C@@H][C@@][C@@H][C@@H][C@@H]%10C=C)C=O)O5)))))O))C)O3))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | CC1C(O)OC2CC3OC3CCCCCC21 |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 764.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2R,3S,5R,6R,8R,9R,10R,11S)-9-acetyloxy-2,6-dihydroxy-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl] (2S)-2-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H32O9 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CC3OC3CCCCCC12 |
| Inchi Key | JBZUUXNUAXEKGK-AZOCKGJASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | vicolide c |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(=O)OC, CO, C[C@@]1(C)O[C@@H]1C |
| Compound Name | Vicolide C |
| Exact Mass | 440.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 440.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H32O9/c1-7-9(2)20(26)29-16-14-11(4)21(27)30-17(14)18(25)22(6)19(31-22)13(24)8-10(3)15(16)28-12(5)23/h9-10,13-19,24-25H,4,7-8H2,1-3,5-6H3/t9-,10+,13+,14+,15+,16+,17-,18+,19+,22-/m0/s1 |
| Smiles | CC[C@H](C)C(=O)O[C@@H]1[C@@H]2[C@@H]([C@H]([C@]3([C@H](O3)[C@@H](C[C@H]([C@H]1OC(=O)C)C)O)C)O)OC(=O)C2=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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