ChemSpider 2D Image | Methyl (1beta,11beta,12alpha,13beta,15beta)-15-{[(2E)-4-acetoxy-3,4-dimethyl-2-pentenoyl]oxy}-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicrasan-21-oate | C30H40O13

Methyl (1β,11β,12α,13β,15β)-15-{[(2E)-4-acetoxy-3,4-dimethyl-2-pentenoyl]oxy}-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicrasan-21-oate

  • Molecular FormulaC30H40O13
  • Average mass608.631 Da
  • Monoisotopic mass608.246887 Da
  • ChemSpider ID4944877

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1β,11β,12α,13β,15β)-15-{[(2E)-4-Acétoxy-3,4-diméthyl-2-pentenoyl]oxy}-1,11,12-trihydroxy-2,16-dioxo-13,20-époxypicrasan-21-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (1β,11β,12α,13β,15β)-15-{[(2E)-4-acetoxy-3,4-dimethyl-2-pentenoyl]oxy}-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicrasan-21-oate [ACD/IUPAC Name]
Methyl-(1β,11β,12α,13β,15β)-15-{[(2E)-4-acetoxy-3,4-dimethyl-2-pentenoyl]oxy}-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicrasan-21-oat [German] [ACD/IUPAC Name]
Picrasan-21-oic acid, 15-[[(2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-, methyl ester, (1β,11β,12α,13β,15β)- [ACD/Index Name]
168301-20-0 [RN]
Bruceanol G
methyl (1β,11β,12α,13β,15β)-15-{[(2E)-4-(acetyloxy)-3,4-dimethylpent-2-enoyl]oxy}-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicrasan-21-oate
Methyl (1β,11β,12α,15β(E))-15-((4-(acetyloxy)-3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxopicrasan-21-oate
Picrasan-21-oic acid, 15-((4-(acetyloxy)-3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-, methyl ester, (1β,11β,12α,15β(E))-
PICRASAN-21-OIC ACID15-[[(2E)-4-(ACETYLOXY)- 3,4-DIMETHYL-1-OXO-2-PENTENYL]OXY]-13,20- EPOXY-1,11,12-TRIHYDROXY-2,16-DIOXO-,METHYL ESTER,(11112R,15-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 772.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.2±6.0 kJ/mol
Flash Point: 247.1±26.4 °C
Index of Refraction: 1.583
Molar Refractivity: 144.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.85
ACD/KOC (pH 5.5): 204.27
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.85
ACD/KOC (pH 7.4): 204.26
Polar Surface Area: 192 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 62.8±5.0 dyne/cm
Molar Volume: 431.1±5.0 cm3

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