ChemSpider 2D Image | tritoniopsin D | C26H40O7

tritoniopsin D

  • Molecular FormulaC26H40O7
  • Average mass464.592 Da
  • Monoisotopic mass464.277405 Da
  • ChemSpider ID27025607

  • 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-Acetoxy-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-Acetoxy-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)-11-(acetyloxy)tetradecahydro-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-acétoxy-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 D
(1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-13-Acetoxy-8-hydroxy-4,8,16-trimethyl-12-methylene-6,17-dioxatetracyclo[8.6.1.1(3,7).0(2,9)]octadec-16-yl butyrate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 554.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.0±6.0 kJ/mol
Flash Point: 176.8±23.6 °C
Index of Refraction: 1.531
Molar Refractivity: 122.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 676.89
ACD/KOC (pH 5.5): 3695.61
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 676.89
ACD/KOC (pH 7.4): 3695.61
Polar Surface Area: 91 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 395.5±5.0 cm3

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