(11S,15R,18R,19S)-14-methyl-5,7,20,21-tetraoxa-14-azahexacyclo[16.2.1.02,10.04,8.011,15.011,19]henicosa-2,4(8),9-triene
PubChem CID: 101366731
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3C4CC5CCC6CCCC6(C5C4)C3CC2C1 |
| Np Classifier Class | Amarylidaceae alkaloids |
| Deep Smiles | CNCC[C@][C@H]5CC[C@@H][C@H]6OCcc%10ccOCOc5c9)))))))))O5 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1CC23C(CCC4OC(OC42)C2CC4OCOC4CC23)N1 |
| Classyfire Subclass | 2-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 501.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (11S,15R,18R,19S)-14-methyl-5,7,20,21-tetraoxa-14-azahexacyclo[16.2.1.02,10.04,8.011,15.011,19]henicosa-2,4(8),9-triene |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H19NO4 |
| Scaffold Graph Node Bond Level | c1c2c(cc3c1C1OC4CCC5NCCC35C4O1)OCO2 |
| Inchi Key | CBTLTHNUFAXDBE-PQNNKEJUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | augustamine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, c1cOCO1, cC1OCCO1 |
| Compound Name | (11S,15R,18R,19S)-14-methyl-5,7,20,21-tetraoxa-14-azahexacyclo[16.2.1.02,10.04,8.011,15.011,19]henicosa-2,4(8),9-triene |
| Exact Mass | 301.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 301.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 301.34 |
| 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/C17H19NO4/c1-18-5-4-17-10-7-13-12(19-8-20-13)6-9(10)16-21-11(15(17)22-16)2-3-14(17)18/h6-7,11,14-16H,2-5,8H2,1H3/t11-,14-,15-,16?,17+/m1/s1 |
| Smiles | CN1CC[C@]23[C@H]1CC[C@@H]4[C@H]2OC(O4)C5=CC6=C(C=C35)OCO6 |
| 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 Crinum Bulbispermum (Plant) Rel Props:Reference:ISBN:9788172362133