CID 477607
PubChem CID: 477607
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| Compound Synonyms | Euonymine, 33458-82-1, [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R)-18,19,21,22,24-Pentaacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-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, 8,11-Epoxy-9,12-ethano-11,15-methano-11H-(1,8)dioxacycloheptadecino(4,3-b)pyridine-5,17-dione, 10,13,14,21,22-pentakis(acetyloxy)-12-((acetyloxy)methyl)-7,8,9,10,12,13,14,15,18,19-decahydro-20-hydroxy-8,18,19,20-tetramethyl-, (8R,9R,10R,11S,12S,13R,14R,15S,18S,19S,20S,21S,22R)-, 8,11-Epoxy-9,12-ethano-11,15-methano-11H-[1,8]dioxacycloheptadecino[4,3-b]pyridine-5,17-dione, 10,13,14,21,22-pentakis(acetyloxy)-12-[(acetyloxy)methyl]-7,8,9,10,12,13,14,15,18,19-decahydro-20-hydroxy-8,18,19,20-tetramethyl-, (8R,9R,10R,11S,12S,13R,14R,15S,18S,19S,20S,21S,22R)-, DTXSID601019965, DA-63335, (pentaacetoxy-hydroxy-tetramethyl-dioxo-[?]yl)methyl acetate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 253.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCCCC2C(C)CCC2CC34CC(CCC3CCC2C4)C1 |
| Np Classifier Class | Agarofuran sesquiterpenoids, Pyridine alkaloids, Terpenoid 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@H][C@H]%11OC=O)C))))OC=O)C))))[C@H]5OC=O)C)))))C)COC=O)cc[C@H][C@@H]C=O)O%14))C))C))nccc6))))))))))))C)O |
| Heavy Atom Count | 57.0 |
| Scaffold Graph Node Level | OC1CCC2NCCCC2C(O)OCC2OC34CC(CCC3CCC2C4)O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R)-18,19,21,22,24-pentaacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-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 |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H47NO18 |
| Scaffold Graph Node Bond Level | O=C1CCc2ncccc2C(=O)OCC2OC34CC(CCC3CCC2C4)O1 |
| Inchi Key | PBFGAFDJVQAMRS-KCYQGYFWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | euonymine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CO, COC, COC(C)=O, cC(=O)OC, cnc |
| Compound Name | CID 477607 |
| Exact Mass | 805.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 805.279 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 805.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C38H47NO18/c1-16-17(2)33(46)56-30-28(52-20(5)42)32(55-23(8)45)37(15-49-18(3)40)31(54-22(7)44)27(51-19(4)41)25-29(53-21(6)43)38(37,36(30,10)48)57-35(25,9)14-50-34(47)24-12-11-13-39-26(16)24/h11-13,16-17,25,27-32,48H,14-15H2,1-10H3/t16-,17-,25+,27+,28-,29+,30-,31+,32-,35-,36?,37+,38-/m0/s1 |
| Smiles | C[C@H]1[C@@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3(C2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Nicotinic acid alkaloids, Sesquiterpenoids, Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Hamiltonianus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729