ChemSpider 2D Image | Isoescin Ia | C55H86O24

Isoescin Ia

  • Molecular FormulaC55H86O24
  • Average mass1131.257 Da
  • Monoisotopic mass1130.550903 Da
  • ChemSpider ID4977653

  • 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

(3β,16α,21β,22α)-28-Acetoxy-16,22,24-trihydroxy-21-{[(2E)-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)-28-Acetoxy-16,22,24-trihydroxy-21-{[(2E)-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)-28-Acetoxy-16,22,24-trihydroxy-21-{[(2E)-2-methylbut-2-enoyl]oxy}olean-12-en-3-yl β-D-glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)]-β-D-glucopyranosiduronic acid
219944-39-5 [RN]
2-Butenoic acid, 2-methyl-, (3β,16α,21β,22α)-28-(acetyloxy)-3-[[O-β-D-glucopyranosyl-(1->2)-O-[β-D-glucopyranosyl-(1->4)]-β-D-glucopyranuronosyl]oxy]-16,22,24-trihydroxyolean-12 
-en-21-yl ester, (2E)- [ACD/Index Name]
2-butenoic acid, 2-methyl-, (3β,16α,21β,22α)-28-(acetyloxy)-3-[[O-β-D-glucopyranosyl-(1->2)-O-[β-D-glucopyranosyl-(1->4)]-β-D-glucopyranuronosyl]oxy]-16,22,24-trihydroxyolean-12-en-21-yl ester, (2E)-
Acide β-D-glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)]-β-D-glucopyranosiduronique de (3β,16α,21β,22α)-28-acétoxy-16,22,24-trihydroxy-21-{[(2E)-2-méthyl-2-butenoyl]oxy}oléan 
-12-én-3-yle [French] [ACD/IUPAC Name]
Isoescin Ia
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
(3β,4β,16α,21β,22α)-28-(Acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-β-D-glucopyranosyl-(1-2)-O-[β-D-glucopyranosyl-(1-4)]-β-D-glucopyranosiduronic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8V9S680B81 [DBID]
AIDS108248 [DBID]
AIDS-108248 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 1148.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 191.4±6.0 kJ/mol
    Flash Point: 314.2±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: 2.17
    ACD/LogD (pH 5.5): -1.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.12
    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

    Click to predict properties on the Chemicalize site


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