Basic information
- CAS
98641-05-5- Standard 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@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O- InChIKey
MJNFBHNVYNPCKI-UCUMWJIBSA-N- Molecular formula
- C36H63NO12
- Average molar mass
- 701.9 g/mol
- Monoisotopic mass
- 701.43502644
Overview
structure given in first source; a motilin receptor agonist
Names & identifiers
- Preferred name
- De-(N-methyl)-8,9-anhydroerythromycin A 6,9-hemicetal
- IUPAC
- (2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one
- English name
- de-(N-methyl)-8,9-anhydroerythromycin A 6,9-hemicetal
- Molecular formula
- C36H63NO12
- Molecular weight
- 701.9
Names & synonyms
ME-34De-(N-methyl)-8,9-anhydroerythromycin A 6,9-hemicetal98641-05-5RefChem:131063ME 34(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-oneCHEMBL432129SCHEMBL295396758,9-Didehydro-N-demethyl-9-deoxo-6-deoxy-6,9-epoxyerythromycinErythromycin, 8,9-didehydro-N-demethyl-9-deoxo-6-deoxy-6,9-epoxy-N-Demethyl Erythromycin EP Impurity Ede(N-methyl)-8,9-anhydroerythromycin A 6,9-hemiacetal
Show more names
N-Demethyl Erythromycin EP Impurity E (N-Demethyl-Erythromycin A Enol Ether)
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 175 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 7
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,190
Physicochemical properties
- Boiling point
- 791 · 791.0±60.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- pka
- 13.45 · 13.45±0.70(Predicted)
Chemistry & industry
Suppliers3 total
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 18012923235 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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