3-O-ethyl 5-O-[(2S,3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] 2,6-dimethylpyridine-3,5-dicarboxylate
PubChem CID: 44559310
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| Compound Synonyms | CHEMBL448553 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CCCC2C2C1CC(C)C1CC3CCCC3CC12)C1CCCCC1 |
| Deep Smiles | CCOC=O)cccC=O)O[C@H]C[C@H]CCN[C@H]5[C@H][C@H]9OC=O)cc6cccc6)OCO5)))))))))))))C)))))))))cnc6C)))C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | OC(OC1CC2CCNC2C2C3CC4OCOC4CC3C(O)OC12)C1CCCNC1 |
| Classyfire Subclass | Homolycorine-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 946.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-O-ethyl 5-O-[(2S,3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] 2,6-dimethylpyridine-3,5-dicarboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H30N2O8 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2CCNC2C2c3cc4c(cc3C(=O)OC12)OCO4)c1cccnc1 |
| Inchi Key | CIGBOXJOIYMZFE-ARIYCVRESA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | cliviamartine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1, cC(=O)OC, cnc |
| Compound Name | 3-O-ethyl 5-O-[(2S,3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] 2,6-dimethylpyridine-3,5-dicarboxylate |
| Exact Mass | 522.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 522.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H30N2O8/c1-5-34-26(31)16-9-17(14(3)29-13(16)2)27(32)37-22-8-15-6-7-30(4)24(15)23-18-10-20-21(36-12-35-20)11-19(18)28(33)38-25(22)23/h9-11,15,22-25H,5-8,12H2,1-4H3/t15-,22+,23+,24-,25+/m1/s1 |
| Smiles | CCOC(=O)C1=CC(=C(N=C1C)C)C(=O)O[C@H]2C[C@H]3CCN([C@H]3[C@H]4[C@H]2OC(=O)C5=CC6=C(C=C45)OCO6)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Clivia Miniata (Plant) Rel Props:Source_db:npass_chem_all