ChemSpider 2D Image | (5xi,18alpha,22beta)-24-Hydroxy-22-{[(2E)-2-methyl-2-butenoyl]oxy}-3-oxoolean-12-en-28-oic acid | C35H52O6

(5ξ,18α,22β)-24-Hydroxy-22-{[(2E)-2-methyl-2-butenoyl]oxy}-3-oxoolean-12-en-28-oic acid

  • Molecular FormulaC35H52O6
  • Average mass568.784 Da
  • Monoisotopic mass568.376404 Da
  • ChemSpider ID4945458

  • 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

(5ξ,18α,22β)-24-Hydroxy-22-{[(2E)-2-methyl-2-butenoyl]oxy}-3-oxoolean-12-en-28-oic acid [ACD/IUPAC Name]
(5ξ,18α,22β)-24-Hydroxy-22-{[(2E)-2-methyl-2-butenoyl]oxy}-3-oxoolean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (5ξ,18α,22β)-24-hydroxy-22-{[(2E)-2-méthyl-2-butenoyl]oxy}-3-oxooléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 24-hydroxy-22-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-3-oxo-, (5ξ,18α,22β)- [ACD/Index Name]
(4R,4AS,6AS,6BR,9S,12AR,12BR,14BR)-9-(HYDROXYMETHYL)-2,2,6A,6B,9,12A-HEXAMETHYL-4-{[(2E)-2-METHYLBUT-2-ENOYL]OXY}-10-OXO-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,9S,12AR,12BR,14BR)-9-(HYDROXYMETHYL)-2,2,6A,6B,9,12A-HEXAMETHYL-4-{[(2E)-2-METHYLBUT-2-ENOYL]OXY}-10-OXO-3,4,5,6,7,8,8A,11,12,12B,13,14B-DODECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACID
17660-28-5 [RN]
18530-66-0 [RN]
22728-83-2 [RN]
23-Hydroxy-22β(Z)-((2-methyl-1-oxo-2-butenyl)oxy)-3-oxo-4β-olean-12-en-28-oic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 659.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 111.1±6.0 kJ/mol
Flash Point: 199.6±25.0 °C
Index of Refraction: 1.563
Molar Refractivity: 158.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 8.03
ACD/LogD (pH 5.5): 6.31
ACD/BCF (pH 5.5): 16958.23
ACD/KOC (pH 5.5): 14807.60
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 297.27
ACD/KOC (pH 7.4): 259.57
Polar Surface Area: 101 Å2
Polarizability: 62.8±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 487.9±5.0 cm3

Click to predict properties on the Chemicalize site


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