Celesticetin
Basic information
- CAS
2520-21-0- Standard SMILES
COC(C)C(NC(=O)C1CCCN1C)C1OC(SCCOC(=O)c2ccccc2O)C(O)C(O)C1O- InChIKey
VMSQKUCYEMOKMM-UHFFFAOYSA-N- Molecular formula
- C24H36N2O9S
- Average molar mass
- 528.6 g/mol
- Monoisotopic mass
- 528.2141519
Names & identifiers
- Preferred name
- Celesticetin
- IUPAC
- 2-[3,4,5-trihydroxy-6-[2-methoxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate
- English name
- celesticetin
- Molecular formula
- C24H36N2O9S
- Molecular weight
- 528.62
Names & synonyms
Celesticetin2520-21-0NSC9147U-55242-[3,4,5-trihydroxy-6-[2-methoxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoateNSC-9147orb3024364SCHEMBL3674069VMSQKUCYEMOKMM-UHFFFAOYSA-NTN10557D-erythro-.alpha.-D-galacto-Octopyranoside, 2-[(2-hydroxybenzoyl)oxy]ethyl 6,8-dideoxy-7-O-methyl-6-[[(1-methyl-2-pyrrolidinyl)carbonyl]amino]-1-thio-, (S)-D-erythro-D-galacto-Octopyranoside, 2-hydroxyethyl 6,8-dideoxy-7-O-methyl-6-(1-methyl-L-2-pyrrolidinecarboxamido)-1-thio-, monosalicylate (ester), .alpha.-
Show more names
Celesticetin A2-[(2-Hydroxybenzoyl)oxy]ethyl 7-O-methyl-6-[[(2S)-1-methyl-2-pyrrolidinyl]carbonylamino]-6,8-dideoxy-1-thio-α-D-erythro-D-galacto-octopyranosideD-erythro-α-D-galacto-Octopyranoside, 2-[(2-hydroxybenzoyl)oxy]ethyl 6,8-dideoxy-7-O-methyl-6-[[[(2S)-1-methyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-
WLN: T6OTJ BS2OVR BQ& CQ DQ EQ FYY1&O1&MV- BT5NTJ A12-[(2-Hydroxybenzoyl)oxy]ethyl 6,8-dideoxy-7-O-methyl-6-[[[(2S)-1-methyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-D-erythro-|A-D-galacto-octopyranoside2-[(6,8-Dideoxy-7-O-methyl-6-([(1-methyl-2-pyrrolidinyl)carbonyl]amino)octopyranosyl)thio]ethyl salicylate #D-erythro-.alpha.-D-galacto-Octopyranoside,8-dideoxy-7-O-methyl-6-[[(1-methyl-2-pyrrolidinyl)carbonyl]amino]-1-thio-, (S)-D-erythro-D-galacto-Octopyranoside,8-dideoxy-7-O-methyl-6-(1-methyl-L-2-pyrrolidinecarboxamido)-1-thio-, monosalicylate (ester), .alpha.-
Database identifiers
- CAS
2520-21-0- PubChem CID
- 220087
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 183 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 11
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 732
Physicochemical properties
- alpha
- 24 · D24 +126.6° (c = 0.5 in chloroform)
- Boiling point
- 748.7 · 748.7±60.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 8.05 · 8.05±0.30(Predicted)
- FDA UNII
- 8562 X82NET · 8562X82NET
Chemistry & industry
Applications
UsesCelesticetin is an antibacterial agent that can inhibit the growth of S. acidocaldarius[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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