(8beta)-1-O-benzoyl-1-O-2-O-dideacetyl-8-deoxo-2-O-[(1,6-dihydro-1-methyl-6-oxo-3-pyridinyl)carbonyl]-8-hydroxyevonine
PubChem CID: 70697861
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| Compound Synonyms | Emarginatine F, CHEBI:65840, Q27134334, (8beta)-1-O-benzoyl-1-O-2-O-dideacetyl-8-deoxo-2-O-[(1,6-dihydro-1-methyl-6-oxo-3-pyridinyl)carbonyl]-8-hydroxyevonine |
|---|---|
| Topological Polar Surface Area | 267.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,3R,13S,14R,17S,18R,19R,20R,21S,22S,23R,24R,25S)-21,24-diacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-22,25-dihydroxy-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 |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Is Pains | False |
| Molecular Formula | C46H50N2O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RQZCESDGZDJIIK-KWTFHFOGSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 13.0 |
| Compound Name | (8beta)-1-O-benzoyl-1-O-2-O-dideacetyl-8-deoxo-2-O-[(1,6-dihydro-1-methyl-6-oxo-3-pyridinyl)carbonyl]-8-hydroxyevonine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 918.306 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 918.306 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 918.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.657610581818182 |
| Inchi | InChI=1S/C46H50N2O18/c1-22-23(2)39(54)64-37-34(63-41(56)28-16-17-30(52)48(8)19-28)38(65-40(55)27-13-10-9-11-14-27)45(21-59-24(3)49)36(62-26(5)51)33(53)31-35(61-25(4)50)46(45,44(37,7)58)66-43(31,6)20-60-42(57)29-15-12-18-47-32(22)29/h9-19,22-23,31,33-38,53,58H,20-21H2,1-8H3/t22-,23+,31+,33-,34-,35+,36+,37-,38-,43-,44-,45+,46-/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)O)OC(=O)C)COC(=O)C)OC(=O)C6=CC=CC=C6)OC(=O)C7=CN(C(=O)C=C7)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Emarginata (Plant) Rel Props:Source_db:cmaup_ingredients