ChemSpider 2D Image | (1R,4aR,4bS,6aS,9R,10R,10aS)-1-(Carboxymethyl)-10-hydroxy-2-(1-methoxy-2-methyl-1-oxo-2-propanyl)-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 | C31H48O7

(1R,4aR,4bS,6aS,9R,10R,10aS)-1-(Carboxymethyl)-10-hydroxy-2-(1-methoxy-2-methyl-1-oxo-2-propanyl)-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 FormulaC31H48O7
  • Average mass532.709 Da
  • Monoisotopic mass532.340027 Da
  • ChemSpider ID65061267

  • 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)-10-hydroxy-2-(1-methoxy-2-methyl-1-oxo-2-propanyl)-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)-10-hydroxy-2-(1-methoxy-2-methyl-1-oxo-2-propanyl)-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-, 2-methyl ester, (1R,4aR,4bS,6aS,9R,10R,10aS)- [ACD/Index Name]
Acide (1R,4aR,4bS,6aS,9R,10R,10aS)-1-(carboxyméthyl)-10-hydroxy-2-(1-méthoxy-2-méthyl-1-oxo-2-propanyl)-1,4a,4b,9,10-pentaméthyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,12,12a-tétradécahydro-6a(2H)-chrysènecarbo xylique [French] [ACD/IUPAC Name]
(1R,4aR,4bS,6aS,9R,10R,10aS)-1-(carboxymethyl)-10-hydroxy-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid
Compound NP-020923

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

Density: 1.2±0.1 g/cm3
Boiling Point: 647.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.3±6.0 kJ/mol
Flash Point: 201.0±20.8 °C
Index of Refraction: 1.557
Molar Refractivity: 143.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 436.57
ACD/KOC (pH 5.5): 733.39
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.46
Polar Surface Area: 121 Å2
Polarizability: 57.0±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 446.5±5.0 cm3

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