ChemSpider 2D Image | Bacosine | C30H48O3

Bacosine

  • Molecular FormulaC30H48O3
  • Average mass456.700 Da
  • Monoisotopic mass456.360352 Da
  • ChemSpider ID28536201
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(3α)-3-Hydroxylup-20(29)-en-27-oic acid [ACD/IUPAC Name]
(3α)-3-Hydroxylup-20(29)-en-27-säure [German] [ACD/IUPAC Name]
198014-94-7 [RN]
Acide (3α)-3-hydroxylup-20(29)-én-27-oïque [French] [ACD/IUPAC Name]
Bacosine
Lup-20(29)-en-27-oic acid, 3-hydroxy-, (3α)- [ACD/Index Name]
MFCD20527279 [MDL number]
(1R,3aR,5aS,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-5a-carboxylic acid
(1R,3aR,5aS,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-5aH-cyclopenta[a]chrysene-5a-carboxylic acid
bacosin

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

Density: 1.1±0.1 g/cm3
Boiling Point: 550.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.4±6.0 kJ/mol
Flash Point: 300.5±26.6 °C
Index of Refraction: 1.533
Molar Refractivity: 133.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 8.91
ACD/LogD (pH 5.5): 6.92
ACD/BCF (pH 5.5): 64384.54
ACD/KOC (pH 5.5): 53093.97
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 1014.19
ACD/KOC (pH 7.4): 836.34
Polar Surface Area: 58 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 428.8±3.0 cm3

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