Basic information
- CAS
150161-10-7- Standard SMILES
COC[C@H]1O[C@H](OC[C@H]2O[C@@H](Oc3ccc([N+](=O)[O-])cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1OC- InChIKey
UAKBGVDLDOMENG-DXERZMJBSA-N- Molecular formula
- C28H42N2O18
- Average molar mass
- 694.6 g/mol
- Monoisotopic mass
- 694.24326249
Names & identifiers
- Preferred name
- 4-NO2Ph-ooah-4'-Me
- IUPAC
- N-[(3R,4R,5S,6R)-4,5-dihydroxy-2-[(2S,3S,4S,5S,6R)-4-hydroxy-5-methoxy-6-(methoxymethyl)-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide
- English name
- 4-nitrophenyl O- (2-acetamido-2-deoxyglucopyranosyl)-(1-2)-O-(4,6-di-O-methylmannopyranosyl)-(1-6)-glucopyranoside
- Molecular formula
- C28H42N2O18
- Molecular weight
- 694.64
Names & synonyms
4-NO2Ph-ooah-4'-MeRefChem:912742150161-10-7N-[(3R,4R,5S,6R)-4,5-dihydroxy-2-[(2S,3S,4S,5S,6R)-4-hydroxy-5-methoxy-6-(methoxymethyl)-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamideDTXSID009338844-nitrophenyl O- (2-acetamido-2-deoxyglucopyranosyl)-(1-2)-O-(4,6-di-O-methylmannopyranosyl)-(1-6)-g4-Nitrophenyl 2-deoxy-2-[(1-hydroxyethylidene)amino]-D-glucopyranosyl-(1->2)-4,6-di-O-methyl-alpha-D-mannopyranosyl-(1->6)-beta-D-glucopyranoside4-Nitrophenyl 2-deoxy-2-[(1-hydroxyethylidene)amino]hexopyranosyl-(1->2)-4,6-di-O-methylhexopyranosyl-(1->6)hexopyranoside4-NITROPHENYL O- (2-ACETAMIDO-2-DEOXYGLUCOPYRANOSYL)-(1-2)-O-(4,6-DI-O-METHYLMANNOPYRANOSYL)-(1-6)-GLUCOPYRANOSIDE4-Nitrophenyl O-(2-acetamido-2-deoxyglucopyranosyl)-(1-2)-O-(4,6-di-O-methylmannopyranosyl)-(1-6)-glucopyranosideβ-D-Glucopyranoside, 4-nitrophenyl O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→2)-O-4,6-di-O-methyl-α-D-mannopyranosyl-(1→6)-
Properties
Computed structural properties
- XLogP
- -3.6
- Topological polar surface area
- 290 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 12
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,030
Physicochemical properties
- Boiling point
- 997.5 · 997.5±65.0 °C(Predicted)
- Density
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- pka
- 12.53 · 12.53±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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