ChemSpider 2D Image | (1R,2S,4aR,6aS,6bR,8aR,9S,10S,12aR,12bS,14bS)-10-Acetoxy-1-hydroxy-9-(hydroxymethyl)-9-(methoxycarbonyl)-1,2,6b,12a-tetramethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-pi cenecarboxylic acid | C32H48O8

(1R,2S,4aR,6aS,6bR,8aR,9S,10S,12aR,12bS,14bS)-10-Acetoxy-1-hydroxy-9-(hydroxymethyl)-9-(methoxycarbonyl)-1,2,6b,12a-tetramethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-pi cenecarboxylic acid

  • Molecular FormulaC32H48O8
  • Average mass560.719 Da
  • Monoisotopic mass560.334900 Da
  • ChemSpider ID12283044

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,2S,4aR,6aS,6bR,8aR,9S,10S,12aR,12bS,14bS)-10-Acetoxy-1-hydroxy-9-(hydroxymethyl)-9-(methoxycarbonyl)-1,2,6b,12a-tetramethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-pi cencarbonsäure [German] [ACD/IUPAC Name]
(1R,2S,4aR,6aS,6bR,8aR,9S,10S,12aR,12bS,14bS)-10-Acetoxy-1-hydroxy-9-(hydroxymethyl)-9-(methoxycarbonyl)-1,2,6b,12a-tetramethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-pi cenecarboxylic acid [ACD/IUPAC Name]
4,8a(1H)-Picenedicarboxylic acid, 3-(acetyloxy)-2,3,4,4a,5,6,6a,6b,7,8,9,10,11,12,12a,14,14a,14b-octadecahydro-12-hydroxy-4-(hydroxymethyl)-6a,11,12,14b-tetramethyl-, 4-methyl ester, (3S,4S,4aR,6aR,6b S,8aR,11S,12R,12aS,14aS,14bR)- [ACD/Index Name]
Acide (1R,2S,4aR,6aS,6bR,8aR,9S,10S,12aR,12bS,14bS)-10-acétoxy-1-hydroxy-9-(hydroxyméthyl)-9-(méthoxycarbonyl)-1,2,6b,12a-tétraméthyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadécahydro-4a( 2H)-picènecarboxylique [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: 662.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.5±6.0 kJ/mol
Flash Point: 205.2±25.0 °C
Index of Refraction: 1.571
Molar Refractivity: 148.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 785.16
ACD/KOC (pH 5.5): 1992.71
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 12.47
ACD/KOC (pH 7.4): 31.65
Polar Surface Area: 130 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 450.5±5.0 cm3

Click to predict properties on the Chemicalize site


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