ChemSpider 2D Image | (3R,3aR,5aS,7aS,8S,9R,10S,11S,11aS,11bS,13aS,13bR)-9,10,11-Trihydroxy-3-isopropyl-3a,5a,8,13a-tetramethyl-1,2,3,3a,4,5,5a,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-11aH-cyclopenta[a]chrysene-8,11
a-dicarboxylic acid | C30H46O7

(3R,3aR,5aS,7aS,8S,9R,10S,11S,11aS,11bS,13aS,13bR)-9,10,11-Trihydroxy-3-isopropyl-3a,5a,8,13a-tetramethyl-1,2,3,3a,4,5,5a,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-11aH-cyclopenta[a]chrysene-8,11 a-dicarboxylic acid

  • Molecular FormulaC30H46O7
  • Average mass518.682 Da
  • Monoisotopic mass518.324341 Da
  • ChemSpider ID154364
  • defined stereocentres - 12 of 12 defined stereocentres


More details:






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

(3R,3aR,5aS,7aS,8S,9R,10S,11S,11aS,11bS,13aS,13bR)-9,10,11-Trihydroxy-3-isopropyl-3a,5a,8,13a-tetramethyl-1,2,3,3a,4,5,5a,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-11aH-cyclopenta[a]chrysen-8,11a -dicarbonsäure [German] [ACD/IUPAC Name]
(3R,3aR,5aS,7aS,8S,9R,10S,11S,11aS,11bS,13aS,13bR)-9,10,11-Trihydroxy-3-isopropyl-3a,5a,8,13a-tetramethyl-1,2,3,3a,4,5,5a,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-11aH-cyclopenta[a]chrysene-8,11 a-dicarboxylic acid [ACD/IUPAC Name]
11aH-Cyclopenta[a]chrysene-8,11a-dicarboxylic acid, 1,2,3,3a,4,5,5a,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-9,10,11-trihydroxy-3a,5a,8,13a-tetramethyl-3-(1-methylethyl)-, (3R,3aR,5aS,7aS,8S,9R, 10S,11S,11aS,11bS,13aS,13bR)- [ACD/Index Name]
Acide (3R,3aR,5aS,7aS,8S,9R,10S,11S,11aS,11bS,13aS,13bR)-9,10,11-trihydroxy-3-isopropyl-3a,5a,8,13a-tétraméthyl-1,2,3,3a,4,5,5a,7,7a,8,9,10,11,11b,12,13,13a,13b-octadécahydro-11aH-cyclopenta[a]chrysèn e-8,11a-dicarboxylique [French] [ACD/IUPAC Name]
(3R,3aR,5aS,7aS,8S,9R,10S,11S,11aS,11bS,13aS,13bR)-9,10,11-trihydroxy-3a,5a,8,13a-tetramethyl-3-(propan-2-yl)-1,2,3,3a,4,5,5a,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-11aH-cyclopenta[a]chrysene-8,11a-dicarboxylic acid
11aH-cyclopenta[a]chrysene-8,11a-dicarboxylic acid, 1,2,3,3a,4,5,5a,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-9,10,11-trihydroxy-3a,5a,8,13a-tetramethyl-3-(1-methylethyl)-, (3R,3aR,5aS,7aS,8S,9R,10S,11S,11aS,11bS,13aS,13bR)-
174158-04-4 [RN]
polytolypin

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

Density: 1.3±0.1 g/cm3
Boiling Point: 633.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.3±6.0 kJ/mol
Flash Point: 350.7±28.0 °C
Index of Refraction: 1.597
Molar Refractivity: 138.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 7.34
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 6.68
ACD/KOC (pH 5.5): 14.76
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 405.4±5.0 cm3

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