ChemSpider 2D Image | Methyl (1R,2S,3R,6R,13S,15R,16S,17S)-11,15,16-trihydroxy-13-methyl-3-[(3-methylbutanoyl)oxy]-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.0~1,6~.0~2,17~.0~8,13~]nonadeca-8,11-diene-17-carboxylate | C25H30O11

Methyl (1R,2S,3R,6R,13S,15R,16S,17S)-11,15,16-trihydroxy-13-methyl-3-[(3-methylbutanoyl)oxy]-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate

  • Molecular FormulaC25H30O11
  • Average mass506.499 Da
  • Monoisotopic mass506.178802 Da
  • ChemSpider ID8611648

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(1R,2S,3R,6R,13S,15R,16S,17S)-11,15,16-Trihydroxy-13-méthyl-3-[(3-méthylbutanoyl)oxy]-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadéca-8,11-diène-17-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H-3,11c-(Epoxymethano)phenanthro[10,1-bc]pyran-3(5H)-carboxylic acid, 1,3a,4,6a,7,9,11a,11b-octahydro-1,2,10-trihydroxy-11a-methyl-4-(3-methyl-1-oxobutoxy)-5,9-dioxo-, methyl ester, (1R,2S,3S,3aS,4R, 6aR,11aS,11cR)- [ACD/Index Name]
Methyl (1R,2S,3R,6R,13S,15R,16S,17S)-11,15,16-trihydroxy-13-methyl-3-[(3-methylbutanoyl)oxy]-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate [ACD/IUPAC Name]
Methyl-(1R,2S,3R,6R,13S,15R,16S,17S)-11,15,16-trihydroxy-13-methyl-3-[(3-methylbutanoyl)oxy]-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-dien-17-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 732.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 122.1±6.0 kJ/mol
Flash Point: 248.1±26.4 °C
Index of Refraction: 1.617
Molar Refractivity: 118.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.39
ACD/KOC (pH 5.5): 145.42
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.18
ACD/KOC (pH 7.4): 101.88
Polar Surface Area: 166 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 69.1±5.0 dyne/cm
Molar Volume: 339.7±5.0 cm3

Click to predict properties on the Chemicalize site


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