[(1S,3R,13S,14S,17S,18R,19R,20R,21S,22S,23R,24S,25S)-22,24-diacetyloxy-20-(acetyloxymethyl)-19,21,25-trihydroxy-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-18-yl] 1-methyl-6-oxopyridine-3-carboxylate
PubChem CID: 101032512
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 261.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C(C)CC2CC3CCC4CC35CC4CCC(C)C3CCCCC3CCC(C)CC2C5)CC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | CC=O)OC[C@@][C@@H]O)[C@@H]OC=O)cccc=O)nc6)C))))))))[C@H][C@][C@]6O[C@@][C@H][C@@H][C@H]%11O))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 | 58.0 |
| Scaffold Graph Node Level | OC1CCC(C(O)OC2CC3CCC4CC35CC2OC(O)CCC2NCCCC2C(O)OCC4O5)CN1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1820.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22S,23R,24S,25S)-22,24-diacetyloxy-20-(acetyloxymethyl)-19,21,25-trihydroxy-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-18-yl] 1-methyl-6-oxopyridine-3-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H46N2O17 |
| Scaffold Graph Node Bond Level | O=C1CCc2ncccc2C(=O)OCC2OC34CC2CCC3CC(OC(=O)c2ccc(=O)[nH]c2)C(C4)O1 |
| Inchi Key | LTLNQRCODBLXNO-OVVPZAMJSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | emarginatine e |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CO, COC, COC(C)=O, c=O, cC(=O)OC, cn(c)C, cnc |
| Compound Name | [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22S,23R,24S,25S)-22,24-diacetyloxy-20-(acetyloxymethyl)-19,21,25-trihydroxy-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-18-yl] 1-methyl-6-oxopyridine-3-carboxylate |
| Exact Mass | 814.28 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 814.28 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 814.8 |
| 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/C39H46N2O17/c1-17-18(2)33(48)57-32-28(56-34(49)22-11-12-24(45)41(8)14-22)30(47)38(16-52-19(3)42)29(46)27(54-20(4)43)25-31(55-21(5)44)39(38,37(32,7)51)58-36(25,6)15-53-35(50)23-10-9-13-40-26(17)23/h9-14,17-18,25,27-32,46-47,51H,15-16H2,1-8H3/t17-,18-,25+,27-,28+,29+,30-,31-,32-,36-,37-,38+,39-/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([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)O)COC(=O)C)O)OC(=O)C6=CN(C(=O)C=C6)C)C |
| 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 Gymnosporia Emarginata (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Gymnosporia Senegalensis (Plant) Rel Props:Reference:ISBN:9788185042145