ChemSpider 2D Image | (2E,6R)-2-Methyl-6-[(1R,4S,5S,8R,9R,12R,13S,17R)-5,9,17-trimethyl-11,16-dioxo-18-oxapentacyclo[10.5.2.0~1,13~.0~4,12~.0~5,9~]nonadec-8-yl]-2-heptenoic acid | C29H42O5

(2E,6R)-2-Methyl-6-[(1R,4S,5S,8R,9R,12R,13S,17R)-5,9,17-trimethyl-11,16-dioxo-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-8-yl]-2-heptenoic acid

  • Molecular FormulaC29H42O5
  • Average mass470.641 Da
  • Monoisotopic mass470.303223 Da
  • ChemSpider ID78317662

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2E,6R)-2-Methyl-6-[(1R,4S,5S,8R,9R,12R,13S,17R)-5,9,17-trimethyl-11,16-dioxo-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-8-yl]-2-heptenoic acid [ACD/IUPAC Name]
(2E,6R)-2-Methyl-6-[(1R,4S,5S,8R,9R,12R,13S,17R)-5,9,17-trimethyl-11,16-dioxo-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-8-yl]-2-heptensäure [German] [ACD/IUPAC Name]
2-Heptenoic acid, 2-methyl-6-[(4R,5R,8S,9R,10S,13R,14S,17R)-tetradecahydro-4,13,14-trimethyl-3,11-dioxo-5,9-(epoxymethano)-2H-cyclopenta[a]phenanthren-17-yl]-, (2E,6R)- [ACD/Index Name]
Acide (2E,6R)-2-méthyl-6-[(1R,4S,5S,8R,9R,12R,13S,17R)-5,9,17-triméthyl-11,16-dioxo-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadéc-8-yl]-2-hepténoïque [French] [ACD/IUPAC Name]
(E,6R)-2-methyl-6-[(1R,4S,5S,8R,9R,12R,13S,17R)-5,9,17-trimethyl-11,16-dioxo-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecan-8-yl]hept-2-enoic acid
183374-16-5 [RN]
Siraitic acid B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 622.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 100.6±6.0 kJ/mol
Flash Point: 200.8±23.6 °C
Index of Refraction: 1.558
Molar Refractivity: 129.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 471.51
ACD/KOC (pH 5.5): 1908.81
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 8.15
ACD/KOC (pH 7.4): 32.99
Polar Surface Area: 81 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 400.9±5.0 cm3

Click to predict properties on the Chemicalize site


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