ChemSpider 2D Image | Escin IB | C55H86O24

Escin IB

  • Molecular FormulaC55H86O24
  • Average mass1131.257 Da
  • Monoisotopic mass1130.550903 Da
  • ChemSpider ID4977652
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 27 of 27 defined stereocentres


More details:






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

Escin IB
(3β,16α,21β,22α)-22-Acetoxy-16,24,28-trihydroxy-21-{[(2Z)-2-methyl-2-butenoyl]oxy}olean-12-en-3-yl β-D-glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)]-β-D-glucopyranosiduronic 
 acid [ACD/IUPAC Name]
(3β,16α,21β,22α)-22-Acetoxy-16,24,28-trihydroxy-21-{[(2Z)-2-methyl-2-butenoyl]oxy}olean-12-en-3-yl-β-D-glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)]-β-D-glucopyranosiduronsä 
ure [German] [ACD/IUPAC Name]
(3β,16α,21β,22α)-22-Acetoxy-16,24,28-trihydroxy-21-{[(2Z)-2-methylbut-2-enoyl]oxy}olean-12-en-3-yl β-D-glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)]-β-D-glucopyranosiduronic acid
26339-90-2 [RN]
2-Butenoic acid, 2-methyl-, (3β,16α,21β,22α)-22-(acetyloxy)-3-[[O-β-D-glucopyranosyl-(1->2)-O-[β-D-glucopyranosyl-(1->4)]-β-D-glucopyranuronosyl]oxy]-16,24,28-trihydroxyolean-12 
-en-21-yl ester, (2Z)- [ACD/Index Name]
2-butenoic acid, 2-methyl-, (3β,16α,21β,22α)-22-(acetyloxy)-3-[[O-β-D-glucopyranosyl-(1->2)-O-[β-D-glucopyranosyl-(1->4)]-β-D-glucopyranuronosyl]oxy]-16,24,28-trihydroxyolean-12-en-21-yl ester, (2Z)-
Acide β-D-glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)]-β-D-glucopyranosiduronique de (3β,16α,21β,22α)-22-acétoxy-16,24,28-trihydroxy-21-{[(2Z)-2-méthyl-2-butenoyl]oxy}oléan 
-12-én-3-yle [French] [ACD/IUPAC Name]
Aescin
Escin-IB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS108247 [DBID]
AIDS-108247 [DBID]
C08921 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 1140.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 190.0±6.0 kJ/mol
Flash Point: 311.8±27.8 °C
Index of Refraction: 1.628
Molar Refractivity: 273.6±0.4 cm3
#H bond acceptors: 24
#H bond donors: 13
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 1.88
ACD/LogD (pH 5.5): -1.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 388 Å2
Polarizability: 108.4±0.5 10-24cm3
Surface Tension: 78.8±5.0 dyne/cm
Molar Volume: 771.2±5.0 cm3

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