methyl (1R,9R,10S,13Z,14R)-13-ethylidene-17-methoxy-11-oxido-18-oxa-8-aza-11-azoniapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6,11-tetraene-15-carboxylate
PubChem CID: 101636546
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC1CC13CCCC21CC1CCCCC13 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COCO[C@][C@]C5)CC=O)OC)))[C@H]C[C@@H]6[N+]=C/C/6=CC))))[O-]))))))ccN5)cccc6 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | CC1CNC2CC1CC13CCOC21NC1CCCCC13 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 751.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,9R,10S,13Z,14R)-13-ethylidene-17-methoxy-11-oxido-18-oxa-8-aza-11-azoniapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6,11-tetraene-15-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24N2O5 |
| Scaffold Graph Node Bond Level | C=C1C=[NH+]C2CC1CC13CCOC21Nc1ccccc13 |
| Inchi Key | WHAYYXYTINYKPT-OZFFUADRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | alschomine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C=[N+](C)[O-], COC(C)=O, cN[C@]1(C)CCC(OC)O1 |
| Compound Name | methyl (1R,9R,10S,13Z,14R)-13-ethylidene-17-methoxy-11-oxido-18-oxa-8-aza-11-azoniapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6,11-tetraene-15-carboxylate |
| Exact Mass | 384.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.169 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 384.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H24N2O5/c1-4-12-11-23(25)16-9-13(12)18(19(24)27-3)20-10-17(26-2)28-21(16,20)22-15-8-6-5-7-14(15)20/h4-8,11,13,16-18,22H,9-10H2,1-3H3/b12-4+/t13-,16-,17?,18?,20-,21-/m0/s1 |
| Smiles | C/C=C/1\C=[N+]([C@H]2C[C@@H]1C([C@@]34[C@@]2(NC5=CC=CC=C53)OC(C4)OC)C(=O)OC)[O-] |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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