methyl (1R,10S,12R,13E,17S,18R,19R)-13-ethylidene-17-hydroxy-16-oxa-8,15-diazahexacyclo[10.6.1.01,9.02,7.010,15.014,18]nonadeca-2,4,6,8-tetraene-19-carboxylate
PubChem CID: 101324838
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CC3C4CCC(C14)C1(C2)C2CCCCC2CC31 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)[C@@H][C@H]C[C@H]C=Ncc[C@@]95[C@@H]C/C/%11=C/C)))N9O[C@@H]5O)))))))cccc6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | CC1C2CC3C4NC5CCCCC5C4(C2)C2CON3C12 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 748.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,10S,12R,13E,17S,18R,19R)-13-ethylidene-17-hydroxy-16-oxa-8,15-diazahexacyclo[10.6.1.01,9.02,7.010,15.014,18]nonadeca-2,4,6,8-tetraene-19-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20N2O4 |
| Scaffold Graph Node Bond Level | C=C1C2CC3C4=Nc5ccccc5C4(C2)C2CON3C12 |
| Inchi Key | RTKCXWGAPBPXSB-QXMSMGTMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | nareline |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CN1CC[C@@H](O)O1, COC(C)=O, cN=C(C)C |
| Compound Name | methyl (1R,10S,12R,13E,17S,18R,19R)-13-ethylidene-17-hydroxy-16-oxa-8,15-diazahexacyclo[10.6.1.01,9.02,7.010,15.014,18]nonadeca-2,4,6,8-tetraene-19-carboxylate |
| Exact Mass | 352.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 352.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H20N2O4/c1-3-9-10-8-13-17-20(14(10)18(23)25-2,11-6-4-5-7-12(11)21-17)15-16(9)22(13)26-19(15)24/h3-7,10,13-16,19,24H,8H2,1-2H3/b9-3+/t10-,13-,14-,15+,16?,19-,20-/m0/s1 |
| Smiles | C/C=C/1\[C@@H]2C[C@H]3C4=NC5=CC=CC=C5[C@]4([C@@H]2C(=O)OC)[C@@H]6C1N3O[C@@H]6O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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