ChemSpider 2D Image | (3aS,5aR,5bS,7aS,11R,11aS,13aS,13bS)-11-Hydroxy-1-(hydroxymethyl)-3,3,5a,5b,10,11,13b-heptamethyl-3,3a,4,5,5a,5b,6,7,8,9,10,11,11a,13,13a,13b-hexadecahydro-7aH-cyclopenta[a]chrysene-7a-carboxylic acid | C30H46O4

(3aS,5aR,5bS,7aS,11R,11aS,13aS,13bS)-11-Hydroxy-1-(hydroxymethyl)-3,3,5a,5b,10,11,13b-heptamethyl-3,3a,4,5,5a,5b,6,7,8,9,10,11,11a,13,13a,13b-hexadecahydro-7aH-cyclopenta[a]chrysene-7a-carboxylic acid

  • Molecular FormulaC30H46O4
  • Average mass470.684 Da
  • Monoisotopic mass470.339600 Da
  • ChemSpider ID95532259

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(3aS,5aR,5bS,7aS,11R,11aS,13aS,13bS)-11-Hydroxy-1-(hydroxymethyl)-3,3,5a,5b,10,11,13b-heptamethyl-3,3a,4,5,5a,5b,6,7,8,9,10,11,11a,13,13a,13b-hexadecahydro-7aH-cyclopenta[a]chrysen-7a-carbonsäure [German] [ACD/IUPAC Name]
(3aS,5aR,5bS,7aS,11R,11aS,13aS,13bS)-11-Hydroxy-1-(hydroxymethyl)-3,3,5a,5b,10,11,13b-heptamethyl-3,3a,4,5,5a,5b,6,7,8,9,10,11,11a,13,13a,13b-hexadecahydro-7aH-cyclopenta[a]chrysene-7a-carboxylic acid [ACD/IUPAC Name]
7aH-Cyclopenta[a]chrysene-7a-carboxylic acid, 3,3a,4,5,5a,5b,6,7,8,9,10,11,11a,13,13a,13b-hexadecahydro-11-hydroxy-1-(hydroxymethyl)-3,3,5a,5b,10,11,13b-heptamethyl-, (3aS,5aR,5bS,7aS,11R,11aS,13aS,13 bS)- [ACD/Index Name]
Acide (3aS,5aR,5bS,7aS,11R,11aS,13aS,13bS)-11-hydroxy-1-(hydroxyméthyl)-3,3,5a,5b,10,11,13b-heptaméthyl-3,3a,4,5,5a,5b,6,7,8,9,10,11,11a,13,13a,13b-hexadécahydro-7aH-cyclopenta[a]chrysène-7a-carboxyli que [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 590.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.1±6.0 kJ/mol
Flash Point: 325.0±26.6 °C
Index of Refraction: 1.579
Molar Refractivity: 134.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.81
ACD/LogD (pH 5.5): 6.26
ACD/BCF (pH 5.5): 18754.42
ACD/KOC (pH 5.5): 19771.63
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 296.38
ACD/KOC (pH 7.4): 312.46
Polar Surface Area: 78 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 405.3±5.0 cm3

Click to predict properties on the Chemicalize site


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