Emarginatine E
PubChem CID: 10033345
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| Compound Synonyms | Emarginatine E, CHEMBL504165 |
|---|---|
| Topological Polar Surface Area | 261.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22S,23R,24R,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 |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C39H46N2O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LTLNQRCODBLXNO-QFJFLCNASA-N |
| Fcsp3 | 0.5897435897435898 |
| Logs | -4.066 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.357 |
| Compound Name | Emarginatine E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 814.28 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 814.28 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 814.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.756526248275863 |
| 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 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Laxiflorus (Plant) Rel Props:Source_db:cmaup_ingredients