ChemSpider 2D Image | Methyl (2R,3R,6R,13R,14S,15R,16R,17R)-11,15,16-trihydroxy-9,13-dimethyl-3-[(3-methylbutanoyl)oxy]-4,10-dioxo-5,19-dioxapentacyclo[12.5.0.0~1,6~.0~2,17~.0~8,13~]nonadeca-8,11-diene-17-carboxylate | C26H32O11

Methyl (2R,3R,6R,13R,14S,15R,16R,17R)-11,15,16-trihydroxy-9,13-dimethyl-3-[(3-methylbutanoyl)oxy]-4,10-dioxo-5,19-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate

  • Molecular FormulaC26H32O11
  • Average mass520.526 Da
  • Monoisotopic mass520.194458 Da
  • ChemSpider ID166713

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(2R,3R,6R,13R,14S,15R,16R,17R)-11,15,16-Trihydroxy-9,13-diméthyl-3-[(3-méthylbutanoyl)oxy]-4,10-dioxo-5,19-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadéca-8,11-diène-17-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H-11c,3-(Epoxymethano)phenanthro[10,1-bc]pyran-3(5H)-carboxylic acid, 1,3a,4,6a,7,9,11a,11b-octahydro-1,2,10-trihydroxy-8,11a-dimethyl-4-(3-methyl-1-oxobutoxy)-5,9-dioxo-, methyl ester, (1R,2R,3R,3aR ,4R,6aR,11aR,11bS)- [ACD/Index Name]
Methyl (2R,3R,6R,13R,14S,15R,16R,17R)-11,15,16-trihydroxy-9,13-dimethyl-3-[(3-methylbutanoyl)oxy]-4,10-dioxo-5,19-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate [ACD/IUPAC Name]
Methyl-(2R,3R,6R,13R,14S,15R,16R,17R)-11,15,16-trihydroxy-9,13-dimethyl-3-[(3-methylbutanoyl)oxy]-4,10-dioxo-5,19-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-dien-17-carboxylat [German] [ACD/IUPAC Name]
73435-47-9 [RN]
Dehydrobruceine A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 729.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.6±6.0 kJ/mol
Flash Point: 244.2±26.4 °C
Index of Refraction: 1.610
Molar Refractivity: 123.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.81
ACD/KOC (pH 5.5): 305.35
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 16.13
ACD/KOC (pH 7.4): 236.61
Polar Surface Area: 166 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 66.6±5.0 dyne/cm
Molar Volume: 355.6±5.0 cm3

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