ChemSpider 2D Image | (3beta,5xi)-3-Hydroxyurs-12-en-28-oic acid | C30H48O3

(3β,5ξ)-3-Hydroxyurs-12-en-28-oic acid

  • Molecular FormulaC30H48O3
  • Average mass456.700 Da
  • Monoisotopic mass456.360352 Da
  • ChemSpider ID19219938

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(3β,5ξ)-3-Hydroxyurs-12-en-28-oic acid [ACD/IUPAC Name]
(3β,5ξ)-3-Hydroxyurs-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (3β,5ξ)-3-hydroxyurs-12-én-28-oïque [French] [ACD/IUPAC Name]
Urs-12-en-28-oic acid, 3-hydroxy-, (3β,5ξ)- [ACD/Index Name]
(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
(1S,2R,4aS,6aS,6bR,10S,12aR,12bR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
(1S,2R,4aS,6aS,6bR,10S,12aR,12bR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
(1S,2R,4aS,6aS,6bR,10S,12aR,14bS)-10-Hydroxy-1,2,6a,6b,9,9-hexamethyl-12a-(R)-methyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2H-picene-4a-carboxylic acid
[77-52-1] [RN]
27329-70-0 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 556.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.4±6.0 kJ/mol
Flash Point: 304.7±26.6 °C
Index of Refraction: 1.555
Molar Refractivity: 133.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 9.01
ACD/LogD (pH 5.5): 7.68
ACD/BCF (pH 5.5): 250234.89
ACD/KOC (pH 5.5): 142725.45
ACD/LogD (pH 7.4): 5.88
ACD/BCF (pH 7.4): 3951.90
ACD/KOC (pH 7.4): 2254.03
Polar Surface Area: 58 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 415.7±5.0 cm3

Click to predict properties on the Chemicalize site


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