ChemSpider 2D Image | (1R,2S,3S,6R,7S,8S,10S,11R,12R,13S,17S,19R)-19-Acetoxy-11-hydroxy-17-isopropenyl-4,8,12,15-tetramethyl-5,14,16,18-tetraoxahexacyclo[13.2.1.1~4,6~.0~2,11~.0~6,10~.0~13,17~]nonadecane-3,7-diyl dibenzoat e | C38H42O11

(1R,2S,3S,6R,7S,8S,10S,11R,12R,13S,17S,19R)-19-Acetoxy-11-hydroxy-17-isopropenyl-4,8,12,15-tetramethyl-5,14,16,18-tetraoxahexacyclo[13.2.1.14,6.02,11.06,10.013,17]nonadecane-3,7-diyl dibenzoat e

  • Molecular FormulaC38H42O11
  • Average mass674.734 Da
  • Monoisotopic mass674.272705 Da
  • ChemSpider ID28287117

  • defined stereocentres - 13 of 14 defined stereocentres

More details:

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(1R,2S,3S,6R,7S,8S,10S,11R,12R,13S,17S,19R)-19-Acetoxy-11-hydroxy-17-isopropenyl-4,8,12,15-tetramethyl-5,14,16,18-tetraoxahexacyclo[13.2.1.14,6.02,11.06,10.013,17]nonadecan-3,7-diyl-dibenzoat [German] [ACD/IUPAC Name]
(1R,2S,3S,6R,7S,8S,10S,11R,12R,13S,17S,19R)-19-Acetoxy-11-hydroxy-17-isopropenyl-4,8,12,15-tetramethyl-5,14,16,18-tetraoxahexacyclo[13.2.1.14,6.02,11.06,10.013,17]nonadecane-3,7-diyl dibenzoat 
e [ACD/IUPAC Name]
2,11-Epoxy-5,6a-methano-6aH-cyclopenta[a]-1,3-dioxolo[4,5-g][3]benzoxepin-4,7,9b,13(5H)-tetrol, decahydro-2,5,8,10-tetramethyl-11a-(1-methylethenyl)-, 13-acetate 4,7-dibenzoate, (3aR,3bS,4S,6aR,7S,8S, 9aS,9bR,10R,11S,11aS,13R)- [ACD/Index Name]
Dibenzoate de (1R,2S,3S,6R,7S,8S,10S,11R,12R,13S,17S,19R)-19-acétoxy-11-hydroxy-17-isopropényl-4,8,12,15-tétraméthyl-5,14,16,18-tétraoxahexacyclo[13.2.1.14,6.02,11.06,10.013,17]nonadécane-3,7-
 diyle [French] [ACD/IUPAC Name]
trigonothyrin A

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

Density: 1.4±0.1 g/cm3
Boiling Point: 749.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.7±3.0 kJ/mol
Flash Point: 230.2±26.4 °C
Index of Refraction: 1.623
Molar Refractivity: 173.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 9.04
ACD/LogD (pH 5.5): 8.25
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 733683.19
ACD/LogD (pH 7.4): 8.25
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 733680.75
Polar Surface Area: 136 Å2
Polarizability: 68.6±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 490.5±5.0 cm3

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