[(1R,13R,15R,18R)-9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate
PubChem CID: 101682301
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1 |
| Np Classifier Class | Amarylidaceae alkaloids |
| Deep Smiles | CO[C@H]C=C[C@][C@@H]C6)NCcc6ccOCOc5c9OC))))))))))))C[C@@H]5OC=O)C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | C1CCC23CCN(CC4CC5OCOC5CC42)C3C1 |
| Classyfire Subclass | Crinine- and haemanthamine-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,13R,15R,18R)-9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H23NO6 |
| Scaffold Graph Node Bond Level | C1=CC23CCN(Cc4cc5c(cc42)OCO5)C3CC1 |
| Inchi Key | DZXAUWNEDZVVNU-TXYQZCGRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 11-o-acetylambelline |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC=CC, CN(C)C, COC, c1cOCO1, cOC |
| Compound Name | [(1R,13R,15R,18R)-9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate |
| Exact Mass | 373.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 373.153 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 373.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H23NO6/c1-11(22)27-17-9-21-8-13-14(7-15-19(18(13)24-3)26-10-25-15)20(17)5-4-12(23-2)6-16(20)21/h4-5,7,12,16-17H,6,8-10H2,1-3H3/t12-,16+,17-,20+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CN2CC3=C(C4=C(C=C3[C@]15[C@H]2C[C@H](C=C5)OC)OCO4)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
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FOUND_INto/from Crinum Latifolium (Plant) Rel Props:Reference:ISBN:9788172362140