ChemSpider 2D Image | (1beta,11alpha,12alpha,15beta)-1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicrasa-3,13(21)-dien-15-yl (2E)-3-methyl-2-octenoate | C29H38O9

(1β,11α,12α,15β)-1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicrasa-3,13(21)-dien-15-yl (2E)-3-methyl-2-octenoate

  • Molecular FormulaC29H38O9
  • Average mass530.607 Da
  • Monoisotopic mass530.251587 Da
  • ChemSpider ID4943622
  • 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

(1β,11α,12α,15β)-1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicrasa-3,13(21)-dien-15-yl (2E)-3-methyl-2-octenoate [ACD/IUPAC Name]
(1β,11α,12α,15β)-1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicrasa-3,13(21)-dien-15-yl-(2E)-3-methyl-2-octenoat [German] [ACD/IUPAC Name]
(2E)-3-Méthyl-2-octénoate de (1β,11α,12α,15β)-1,11,12-trihydroxy-2,16-dioxo-11,20-époxypicrasa-3,13(21)-dién-15-yle [French] [ACD/IUPAC Name]
2-Octenoic acid, 3-methyl-, (1β,11α,12α,15β)-11,20-epoxy-1,11,12-trihydroxy-2,16-dioxopicrasa-3,13(21)-dien-15-yl ester, (2E)- [ACD/Index Name]
11,20-Epoxy-1,11,12-trihydroxy-15-(3-methyl-2-octenoyl)oxypicras-3,13(21)-diene-2,16-dione
92211-45-5 [RN]
Picrasa-3,13(21)-diene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-15-((3-methyl-1-oxo-2-octenyl)oxy)-, (1β,11β,12α,15β(E))-

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

Sun 2071 [DBID]
Sun-2071 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 720.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 120.2±6.0 kJ/mol
Flash Point: 234.9±26.4 °C
Index of Refraction: 1.597
Molar Refractivity: 135.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.61
ACD/KOC (pH 5.5): 812.89
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.60
ACD/KOC (pH 7.4): 812.80
Polar Surface Area: 140 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 59.2±5.0 dyne/cm
Molar Volume: 396.4±5.0 cm3

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