ChemSpider 2D Image | (5xi,18alpha,22beta)-22-{[(2S)-2-Methylbutanoyl]oxy}-3-oxoolean-12-en-28-oic acid | C35H54O5

(5ξ,18α,22β)-22-{[(2S)-2-Methylbutanoyl]oxy}-3-oxoolean-12-en-28-oic acid

  • Molecular FormulaC35H54O5
  • Average mass554.800 Da
  • Monoisotopic mass554.397095 Da
  • ChemSpider ID121056
  • defined stereocentres - 8 of 9 defined stereocentres


More details:






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

(5ξ,18α,22β)-22-{[(2S)-2-Methylbutanoyl]oxy}-3-oxoolean-12-en-28-oic acid [ACD/IUPAC Name]
(5ξ,18α,22β)-22-{[(2S)-2-Methylbutanoyl]oxy}-3-oxoolean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (5ξ,18α,22β)-22-{[(2S)-2-méthylbutanoyl]oxy}-3-oxooléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 22-[(2S)-2-methyl-1-oxobutoxy]-3-oxo-, (5ξ,18α,22β)- [ACD/Index Name]
(4R,4AS,6AS,6BR,12AR,12BR,14BR)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-4-{[(2S)-2-METHYLBUTANOYL]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,12AR,12BR,14BR)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-4-{[(2S)-2-METHYLBUTANOYL]OXY}-10-OXO-3,4,5,6,7,8,8A,11,12,12B,13,14B-DODECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACID
88034-27-9 [RN]
Dihydrolantadene A
Lantadene C
Olean-12-en-28-oic acid, 22-(2-methyl-1-oxobutoxy)-3-oxo-, (22β(S))-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 620.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 100.4±6.0 kJ/mol
Flash Point: 184.9±25.0 °C
Index of Refraction: 1.543
Molar Refractivity: 157.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 9.22
ACD/LogD (pH 5.5): 7.48
ACD/BCF (pH 5.5): 131120.19
ACD/KOC (pH 5.5): 64145.98
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 2294.90
ACD/KOC (pH 7.4): 1122.70
Polar Surface Area: 81 Å2
Polarizability: 62.3±0.5 10-24cm3
Surface Tension: 44.8±5.0 dyne/cm
Molar Volume: 498.2±5.0 cm3

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