(15E)-12beta-Hydroxy-18-norsenecionan-11,16-dione
PubChem CID: 168005930
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| Compound Synonyms | (15E)-12beta-Hydroxy-18-norsenecionan-11,16-dione, 21009-05-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(C)C(C)CC2CCC3CCC(CC1)C32 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | C/C=CCCC)CO)C=O)OCC=CCOC%12=O)))CCN5CC8 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | CC1CCCC(O)OCC2CCN3CCC(OC1O)C23 |
| Classyfire Subclass | Dicarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4E)-4-ethylidene-7-hydroxy-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11(17)-ene-3,8-dione |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H23NO5 |
| Scaffold Graph Node Bond Level | C=C1CCCC(=O)OCC2=C3C(CCN3CC2)OC1=O |
| Inchi Key | CRDPLWCMWMJVFE-QDEBKDIKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | nilgirine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC1=C(C)N(C)CC1, CO, COC(C)=O |
| Compound Name | (15E)-12beta-Hydroxy-18-norsenecionan-11,16-dione |
| Exact Mass | 321.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 321.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 321.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H23NO5/c1-3-11-8-10(2)15(19)17(21)22-9-12-4-6-18-7-5-13(14(12)18)23-16(11)20/h3,10,13,15,19H,4-9H2,1-2H3/b11-3+ |
| Smiles | C/C=C/1\CC(C(C(=O)OCC2=C3C(CCN3CC2)OC1=O)O)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
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