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ChemSpider 2D Image | (22beta)-3-Hydroxy-22-{[(2Z)-2-methyl-2-butenoyl]oxy}olean-12-en-28-oic acid | C35H54O5

(22β)-3-Hydroxy-22-{[(2Z)-2-methyl-2-butenoyl]oxy}olean-12-en-28-oic acid

  • Molecular FormulaC35H54O5
  • Average mass554.800 Da
  • Monoisotopic mass554.397095 Da
  • ChemSpider ID4977573
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(22β)-3-Hydroxy-22-{[(2Z)-2-methyl-2-butenoyl]oxy}olean-12-en-28-oic acid [ACD/IUPAC Name]
(22β)-3-Hydroxy-22-{[(2Z)-2-methyl-2-butenoyl]oxy}olean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (22β)-3-hydroxy-22-{[(2Z)-2-méthyl-2-butenoyl]oxy}oléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3-hydroxy-22-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-, (22β)- [ACD/Index Name]
(2S,5S,1R,6R,15R)-6-((2Z)-2-Methylbut-2-enoyloxy)-18-hydroxy-1,2,8,8,15,19,19-heptamethylpentacyclo[<2,11>.0<5,10>.0<15,20>]docos-11-ene-5-carboxylic acid
Rhemannic acid

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

AIDS106907 [DBID]
AIDS-106907 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 628.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.5±6.0 kJ/mol
Flash Point: 187.8±25.0 °C
Index of Refraction: 1.557
Molar Refractivity: 158.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 10.14
ACD/LogD (pH 5.5): 8.04
ACD/BCF (pH 5.5): 349781.25
ACD/KOC (pH 5.5): 129125.63
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 6134.91
ACD/KOC (pH 7.4): 2264.77
Polar Surface Area: 84 Å2
Polarizability: 62.7±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 491.8±5.0 cm3

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