Metabolite N-Desmethylerythromycin
- Name
- N-Desmethylerythromycin
- Description
- Not Available
- Structure
- Synonyms
- 3'-Demethylerythromyon / N-Demethylerythromycin A / N-Desmethyl Erythromycin
- UNII
- 5CUO27O3DC
- CAS number
- 992-62-1
- Weight
- Average: 719.91
Monoisotopic: 719.445591157 - Chemical Formula
- C36H65NO13
- InChI Key
- TXOOBKBDBNRQCF-QNPWSHAKSA-N
- InChI
- InChI=1S/C36H65NO13/c1-13-24-36(10,44)29(40)19(4)26(38)17(2)15-34(8,43)31(50-33-27(39)23(37-11)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-35(9,45-12)30(41)22(7)47-25/h17-25,27-31,33,37,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1
- IUPAC Name
- (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-6-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione
- SMILES
- CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
- Reactions
- Erythromycin N-Desmethylerythromycin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 248.8768 predictedDeepCCS 1.0 (2019) [M+H]+ 250.57542 predictedDeepCCS 1.0 (2019) [M+Na]+ 256.73227 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8185671
- ChEMBL
- CHEMBL2063468
- ZINC
- ZINC000094303229
- Predicted Properties
Property Value Source logP 2.21 Chemaxon pKa (Strongest Acidic) 12.45 Chemaxon pKa (Strongest Basic) 9.63 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 202.7 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 180.74 m3·mol-1 Chemaxon Polarizability 78.14 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon