ChemSpider 2D Image | (1beta,12alpha,15beta)-1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicrasa-3,13(21)-dien-15-yl (3E)-4-methyl-3-nonenoate | C30H40O9

(1β,12α,15β)-1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicrasa-3,13(21)-dien-15-yl (3E)-4-methyl-3-nonenoate

  • Molecular FormulaC30H40O9
  • Average mass544.633 Da
  • Monoisotopic mass544.267212 Da
  • ChemSpider ID4572754

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(1β,12α,15β)-1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicrasa-3,13(21)-dien-15-yl (3E)-4-methyl-3-nonenoate [ACD/IUPAC Name]
(1β,12α,15β)-1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicrasa-3,13(21)-dien-15-yl-(3E)-4-methyl-3-nonenoat [German] [ACD/IUPAC Name]
(3E)-4-Méthyl-3-nonénoate de (1β,12α,15β)-1,11,12-trihydroxy-2,16-dioxo-11,20-époxypicrasa-3,13(21)-dién-15-yle [French] [ACD/IUPAC Name]
3-Nonenoic acid, 4-methyl-, (1β,12α,15β)-11,20-epoxy-1,11,12-trihydroxy-2,16-dioxopicrasa-3,13(21)-dien-15-yl ester, (3E)- [ACD/Index Name]
3-Nonenoic acid, 4-methyl-, (1R,2R,3aS,4R,6aR,7aS,11S,11aS,11bR,11cS)-1,3,3a,4,5,6a,7,7a,10,11,11a,11b-dodecahydro-1,2,11-trihydroxy-8,11a-dimethyl-3-methylene-5,10-dioxo-2H-1,11c-(epoxymethano)phenanthro[10,1-bc]pyran-4-yl ester, (3E)-
QUASSINOID
Quassinoid SUN 2071

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

AIDS031359 [DBID]
AIDS-031359 [DBID]
NSC368672 [DBID]
Sun 2071 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 729.4±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: 235.8±26.4 °C
Index of Refraction: 1.593
Molar Refractivity: 139.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.77
ACD/KOC (pH 5.5): 1050.51
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.75
ACD/KOC (pH 7.4): 1050.39
Polar Surface Area: 140 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 412.5±5.0 cm3

Click to predict properties on the Chemicalize site


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