[(1S,3R,17S,18R,19R,20S,21S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
PubChem CID: 44583776
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| Compound Synonyms | CHEMBL449845 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 244.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCCCC2C(C)CCC2CC34CC(CCC3CC(C)C2C4)C1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | CC=O)OC[C@@][C@@H]OC=O)C)))[C@@H]OC=O)C)))[C@H][C@][C@]6O[C@@][C@H]C=O)[C@H]%11OC=O)C)))))[C@H]5OC=O)C)))))C)COC=O)ccCCC=O)O%14))C))C))nccc6))))))))))))C)O |
| Heavy Atom Count | 54.0 |
| Scaffold Graph Node Level | OC1CCC2NCCCC2C(O)OCC2OC34CC(CCC3CC(O)C2C4)O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R,17S,18R,19R,20S,21S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H43NO17 |
| Scaffold Graph Node Bond Level | O=C1CCc2ncccc2C(=O)OCC2OC34CC(CCC3CC(=O)C2C4)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IMIAGCONYJPMDY-RYQZUCOZSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6388888888888888 |
| Logs | -4.027 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.762 |
| Synonyms | evonine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CO, COC, COC(C)=O, cC(=O)OC, cnc |
| Compound Name | [(1S,3R,17S,18R,19R,20S,21S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 761.253 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 761.253 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 761.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.950448222222224 |
| Inchi | InChI=1S/C36H43NO17/c1-15-16(2)31(44)53-29-26(49-18(4)39)30(52-21(7)42)35(14-47-17(3)38)28(51-20(6)41)25(43)23-27(50-19(5)40)36(35,34(29,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,26-30,46H,13-14H2,1-9H3/t15?,16?,23-,26+,27-,28-,29+,30+,33+,34+,35-,36+/m1/s1 |
| Smiles | CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H](C(=O)[C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euonymus Hamiltonianus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729