ChemSpider 2D Image | tritoniopsin B | C24H38O7

tritoniopsin B

  • Molecular FormulaC24H38O7
  • Average mass438.554 Da
  • Monoisotopic mass438.261749 Da
  • ChemSpider ID26646450
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-13-Hydroperoxy-8-hydroxy-4,8,16-trimethyl-12-methylen-6,17-dioxatetracyclo[8.6.1.13,7.02,9]octadec-16-ylbutyrat [German] [ACD/IUPAC Name]
(1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-13-Hydroperoxy-8-hydroxy-4,8,16-trimethyl-12-methylene-6,17-dioxatetracyclo[8.6.1.13,7.02,9]octadec-16-yl butyrate [ACD/IUPAC Name]
Butanoic acid, (1R,2R,5R,6R,6aR,7R,8R,11S,14R,14aS)-tetradecahydro-11-hydroperoxy-1-hydroxy-1,5,8-trimethyl-12-methylene-7,14-epoxy-2,6-methano-2H-cyclodec[d]oxocin-8-yl ester [ACD/Index Name]
Butyrate de (1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-13-hydroperoxy-8-hydroxy-4,8,16-triméthyl-12-méthylène-6,17-dioxatétracyclo[8.6.1.13,7.02,9]octadéc-16-yle [French] [ACD/IUPAC Name]
tritoniopsin B
rel-(1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-13-Hydroperoxy-8-hydroxy-4,8,16-trimethyl-12-methylene-6,17-dioxatetracyclo[8.6.1.1(3,7).0(2,9)]octadec-16-yl butyrate
Tritoniopsin B, rel-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 569.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.2±6.0 kJ/mol
Flash Point: 187.6±23.6 °C
Index of Refraction: 1.542
Molar Refractivity: 114.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 375.65
ACD/KOC (pH 5.5): 2424.59
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 375.63
ACD/KOC (pH 7.4): 2424.46
Polar Surface Area: 94 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 363.7±5.0 cm3

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