ChemSpider 2D Image | (1R,4aR,4bS,6aS,9R,10R,10aS)-1-(Carboxymethyl)-2-(2-carboxy-2-propanyl)-10-hydroxy-1,4a,4b,9,10-pentamethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,12,12a-tetradecahydro-6a(2H)-chrysenecarboxylic acid | C30H46O7

(1R,4aR,4bS,6aS,9R,10R,10aS)-1-(Carboxymethyl)-2-(2-carboxy-2-propanyl)-10-hydroxy-1,4a,4b,9,10-pentamethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,12,12a-tetradecahydro-6a(2H)-chrysenecarboxylic acid

  • Molecular FormulaC30H46O7
  • Average mass518.682 Da
  • Monoisotopic mass518.324341 Da
  • ChemSpider ID65061222

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

(1R,4aR,4bS,6aS,9R,10R,10aS)-1-(Carboxymethyl)-2-(2-carboxy-2-propanyl)-10-hydroxy-1,4a,4b,9,10-pentamethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,12,12a-tetradecahydro-6a(2H)-chrysencarbonsäure [German] [ACD/IUPAC Name]
(1R,4aR,4bS,6aS,9R,10R,10aS)-1-(Carboxymethyl)-2-(2-carboxy-2-propanyl)-10-hydroxy-1,4a,4b,9,10-pentamethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,12,12a-tetradecahydro-6a(2H)-chrysenecarboxylic acid [ACD/IUPAC Name]
1,2-Chrysenediacetic acid, 6a-carboxy-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydro-10-hydroxy-α2,α2,1,4a,4b,9,10-heptamethyl-, (1R,4aR,4bS,6aS,9R,10R,10aS)- [ACD/Index Name]
Acide (1R,4aR,4bS,6aS,9R,10R,10aS)-1-(carboxyméthyl)-2-(2-carboxy-2-propanyl)-10-hydroxy-1,4a,4b,9,10-pentaméthyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,12,12a-tétradécahydro-6a(2H)-chrysènecarboxylique [French] [ACD/IUPAC Name]
(1R,4aR,4bS,6aS,9R,10R,10aS)-1-(carboxymethyl)-2-(2-carboxypropan-2-yl)-10-hydroxy-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid
114175-98-3 [RN]
Cecropiacic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 685.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 115.0±6.0 kJ/mol
Flash Point: 382.5±23.8 °C
Index of Refraction: 1.573
Molar Refractivity: 138.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 29.47
ACD/KOC (pH 5.5): 63.28
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 55.5±5.0 dyne/cm
Molar Volume: 421.7±5.0 cm3

Click to predict properties on the Chemicalize site


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