ChemSpider 2D Image | Methyl (11beta,12alpha,15beta)-3,11,12-trihydroxy-15-{[(2Z)-4-hydroxy-3,4-dimethyl-2-pentenoyl]oxy}-2,16-dioxo-13,20-epoxypicras-3-en-21-oate | C28H36O12

Methyl (11β,12α,15β)-3,11,12-trihydroxy-15-{[(2Z)-4-hydroxy-3,4-dimethyl-2-pentenoyl]oxy}-2,16-dioxo-13,20-epoxypicras-3-en-21-oate

  • Molecular FormulaC28H36O12
  • Average mass564.578 Da
  • Monoisotopic mass564.220703 Da
  • ChemSpider ID32773080

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(11β,12α,15β)-3,11,12-Trihydroxy-15-{[(2Z)-4-hydroxy-3,4-diméthyl-2-pentenoyl]oxy}-2,16-dioxo-13,20-époxypicras-3-én-21-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (11β,12α,15β)-3,11,12-trihydroxy-15-{[(2Z)-4-hydroxy-3,4-dimethyl-2-pentenoyl]oxy}-2,16-dioxo-13,20-epoxypicras-3-en-21-oate [ACD/IUPAC Name]
Methyl-(11β,12α,15β)-3,11,12-trihydroxy-15-{[(2Z)-4-hydroxy-3,4-dimethyl-2-pentenoyl]oxy}-2,16-dioxo-13,20-epoxypicras-3-en-21-oat [German] [ACD/IUPAC Name]
Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-[[(2Z)-4-hydroxy-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-2,16-dioxo-, methyl ester, (11β,12α,15β)- [ACD/Index Name]
25514-30-1 [RN]
2H-3,11cβ-(Epoxymethano)phenanthro[10,1-bc]pyran-3α(1H)-carboxylic acid, 3a,4,5,6aβ,7,7aα,10,11,11a,11bα-decahydro-1β,2α,4β,9-tetrahydroxy-8,11aβ-dimethyl-5,10-dioxo-, methyl ester, 4-(4-hydroxy-3,4-dimethyl-2-pentenoate)
bruceine C
Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-[(4-hydroxy-3,4-dimethyl-1-oxo-2-pentenyl)oxy]-2,16-dioxo-, methyl ester, [11β,12α,15β(E)]-
PUBCHEM_54601803

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

Density: 1.5±0.1 g/cm3
Boiling Point: 779.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 129.3±6.0 kJ/mol
Flash Point: 255.9±26.4 °C
Index of Refraction: 1.613
Molar Refractivity: 134.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.89
ACD/KOC (pH 5.5): 138.55
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.64
ACD/KOC (pH 7.4): 133.44
Polar Surface Area: 186 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 68.7±5.0 dyne/cm
Molar Volume: 385.4±5.0 cm3

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