7-O-Demethylcelesticetin
Basic information
- CAS
39032-05-8- Standard SMILES
CC(O)C(NC(=O)C1CCCN1C)C1OC(SCCOC(=O)c2ccccc2O)C(O)C(O)C1O- InChIKey
YYUIVIDHYIOOCM-UHFFFAOYSA-N- Molecular formula
- C23H34N2O9S
- Average molar mass
- 514.6 g/mol
- Monoisotopic mass
- 514.19850184
Overview
2-[3,4,5-Trihydroxy-6-[2-hydroxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate has been reported in Streptomyces caelestis with data available.
Names & identifiers
- Preferred name
- 7-O-Demethylcelesticetin
- IUPAC
- 2-[3,4,5-trihydroxy-6-[2-hydroxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate
- English name
- D-erythro-α-D-galacto-Octopyranoside, 2-[(2-hydroxybenzoyl)oxy]ethyl 6,8-dideoxy-6-[[[(2S)-1-methyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-
- Molecular formula
- C23H34N2O9S
- Molecular weight
- 514.59
Names & synonyms
7-O-Demethylcelesticetin39032-05-8RefChem:9143972-[3,4,5-trihydroxy-6-[2-hydroxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoateDTXSID509598722-[(6,8-Dideoxy-6-{[hydroxy(1-methylpyrrolidin-2-yl)methylidene]amino}octopyranosyl)thio]ethyl 2-hydroxybenzoateD-erythro-alpha-D-galacto-Octopyranoside, 2-((2-hydroxybenzoyl)oxy)ethyl 6,8-dideoxy-6-(((1-methyl-2-pyrrolidinyl)carbonyl)amino)-1-thio-, (S)-7-O-DemethyIcelesticetinD-erythro-α-D-galacto-Octopyranoside, 2-[(2-hydroxybenzoyl)oxy]ethyl 6,8-dideoxy-6-[[[(2S)-1-methyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-
Database identifiers
- CAS
39032-05-8- PubChem CID
- 190987
- DTXSID
DTXSID50959872
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 194 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 10
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 716
Physicochemical properties
- Boiling point
- 775.7 · 775.7±60.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- 8.05 · 8.05±0.30(Predicted)
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Compound notes
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