ChemSpider 2D Image | Methyl (22alpha)-22,23-dihydroxy-3-oxours-12-en-30-oate | C31H48O5

Methyl (22α)-22,23-dihydroxy-3-oxours-12-en-30-oate

  • Molecular FormulaC31H48O5
  • Average mass500.710 Da
  • Monoisotopic mass500.350189 Da
  • ChemSpider ID143667

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(22α)-22,23-Dihydroxy-3-oxours-12-én-30-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (22α)-22,23-dihydroxy-3-oxours-12-en-30-oate [ACD/IUPAC Name]
Methyl-(22α)-22,23-dihydroxy-3-oxours-12-en-30-oat [German] [ACD/IUPAC Name]
Urs-12-en-30-oic acid, 22,23-dihydroxy-3-oxo-, methyl ester, (22α)- [ACD/Index Name]
Urs-12-en-30-oic acid, 22,23-dihydroxy-3-oxo-, methyl ester, (4α,22α)-
(1R,2R,4S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-4-hydroxy-9-(hydroxymethyl)-1,4a,6a,6b,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid methyl ester
109974-22-3 [RN]
1200-14-2 [RN]
methyl (1R,2R,4S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-4-hydroxy-9-(hydroxymethyl)-1,4a,6a,6b,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylate
methyl (1R,2R,4S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-9-(hydroxymethyl)-1,4a,6a,6b,9,12a-hexamethyl-4-oxidanyl-10-oxidanylidene-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylate
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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: 591.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.3±6.0 kJ/mol
Flash Point: 182.7±23.6 °C
Index of Refraction: 1.558
Molar Refractivity: 140.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 18092.01
ACD/KOC (pH 5.5): 38823.58
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 18092.01
ACD/KOC (pH 7.4): 38823.58
Polar Surface Area: 84 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 434.6±5.0 cm3

Click to predict properties on the Chemicalize site


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