ChemSpider 2D Image | (3beta,5xi,18alpha,22beta)-3-Hydroxy-22-{[(2E)-2-methyl-2-butenoyl]oxy}olean-12-en-28-oic acid | C35H54O5

(3β,5ξ,18α,22β)-3-Hydroxy-22-{[(2E)-2-methyl-2-butenoyl]oxy}olean-12-en-28-oic acid

  • Molecular FormulaC35H54O5
  • Average mass554.800 Da
  • Monoisotopic mass554.397095 Da
  • ChemSpider ID4942646

  • 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

(3β,5ξ,18α,22β)-3-Hydroxy-22-{[(2E)-2-methyl-2-butenoyl]oxy}olean-12-en-28-oic acid [ACD/IUPAC Name]
(3β,5ξ,18α,22β)-3-Hydroxy-22-{[(2E)-2-methyl-2-butenoyl]oxy}olean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (3β,5ξ,18α,22β)-3-hydroxy-22-{[(2E)-2-méthyl-2-butenoyl]oxy}oléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3-hydroxy-22-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-, (3β,5ξ,18α,22β)- [ACD/Index Name]
(4R,4AS,6AS,6BR,10S,12AR,12BR,14BR)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-4-{[(2E)-2-METHYLBUT-2-ENOYL]OXY}-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID
(4R,4AS,6AS,6BR,10S,12AR,12BR,14BR)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-4-{[(2E)-2-METHYLBUT-2-ENOYL]OXY}-1,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID
13224-63-0 [RN]
22 SS-ANGELOYLOXYOLEANOLIC ACID
22β-Angeloyloxyoleanolic acid
Lantadene A (reduced)
More...

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

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

Click to predict properties on the Chemicalize site


Advertisement