ChemSpider 2D Image | Retigeric acid B | C30H46O6

Retigeric acid B

  • Molecular FormulaC30H46O6
  • Average mass502.683 Da
  • Monoisotopic mass502.329437 Da
  • ChemSpider ID26381416

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3R,3aR,5aR,5bR,7aR,8S,9R,10R,11aR,13aS,13bR)-9,10-Dihydroxy-3-isopropyl-3a,5a,8,13a-tetramethyl-1,2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,13,13a,13b-octadecahydro-11aH-cyclopenta[a]chrysen-8,11a-dicarbonsä ure [German] [ACD/IUPAC Name]
(3R,3aR,5aR,5bR,7aR,8S,9R,10R,11aR,13aS,13bR)-9,10-Dihydroxy-3-isopropyl-3a,5a,8,13a-tetramethyl-1,2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,13,13a,13b-octadecahydro-11aH-cyclopenta[a]chrysene-8,11a-dicarboxy lic acid [ACD/IUPAC Name]
11aH-Cyclopenta[a]chrysene-8,11a-dicarboxylic acid, 1,2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,13,13a,13b-octadecahydro-9,10-dihydroxy-3a,5a,8,13a-tetramethyl-3-(1-methylethyl)-, (3R,3aR,5aR,5bR,7aR,8S,9R,10 R,11aR,13aS,13bR)- [ACD/Index Name]
Acide (3R,3aR,5aR,5bR,7aR,8S,9R,10R,11aR,13aS,13bR)-9,10-dihydroxy-3-isopropyl-3a,5a,8,13a-tétraméthyl-1,2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,13,13a,13b-octadécahydro-11aH-cyclopenta[a]chrysène-8,11a-dic arboxylique [French] [ACD/IUPAC Name]
Retigeric acid B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 614.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.6±6.0 kJ/mol
Flash Point: 339.7±28.0 °C
Index of Refraction: 1.585
Molar Refractivity: 136.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 7.41
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 34.02
ACD/KOC (pH 5.5): 58.49
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.23
Polar Surface Area: 115 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 407.6±5.0 cm3

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