ChemSpider 2D Image | 2-{[(5S)-5-{(1R,2R)-2-Methoxy-1-[(1-methyl-L-prolyl)amino]propyl}-alpha-L-xylopyranosyl]thio}ethyl salicylate | C24H36N2O9S

2-{[(5S)-5-{(1R,2R)-2-Methoxy-1-[(1-methyl-L-prolyl)amino]propyl}-α-L-xylopyranosyl]thio}ethyl salicylate

  • Molecular FormulaC24H36N2O9S
  • Average mass528.616 Da
  • Monoisotopic mass528.214172 Da
  • ChemSpider ID4576668

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-{[(5S)-5-{(1R,2R)-2-Methoxy-1-[(1-methyl-L-prolyl)amino]propyl}-α-L-xylopyranosyl]thio}ethyl salicylate [ACD/IUPAC Name]
2-{[(5S)-5-{(1R,2R)-2-Methoxy-1-[(1-methyl-L-prolyl)amino]propyl}-α-L-xylopyranosyl]thio}ethylsalicylat [German] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-, 2-[[6,8-dideoxy-7-O-methyl-6-[[[(2S)-1-methyl-2-pyrrolidinyl]carbonyl]amino]-D-erythro-α-L-gluco-octopyranosyl]thio]ethyl ester [ACD/Index Name]
Salicylate de 2-{[(5S)-5-{(1R,2R)-2-méthoxy-1-[(1-méthyl-L-prolyl)amino]propyl}-α-L-xylopyranosyl]thio}éthyle [French] [ACD/IUPAC Name]
11027-24-0 [RN]
31326-72-4 [RN]
4-22-00-00026 [Beilstein]
5460-13-9 [RN]
Celesticetin
D-erythro-D-galacto-Octopyranoside, 2-hydroxyethyl 6,8-dideoxy-7-O-methyl-6-(1-methyl-L-2-pyrrolidinecarboxamido)-1-thio-, monosalicylate (ester), α- (8CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS011905 [DBID]
AIDS-011905 [DBID]
BRN 0068470 [DBID]
NSC 9147 [DBID]
NSC9147 [DBID]
U-5524 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 748.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.5±3.0 kJ/mol
Flash Point: 406.6±32.9 °C
Index of Refraction: 1.618
Molar Refractivity: 133.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 2.46
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 1.83
ACD/KOC (pH 7.4): 25.94
Polar Surface Area: 183 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 69.1±5.0 dyne/cm
Molar Volume: 379.5±5.0 cm3

Click to predict properties on the Chemicalize site


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