ChemSpider 2D Image | (1S,2R,4S,5R,9R,10R,14S,15S,17S)-9-(3-Furyl)-1-hydroxy-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0~2,4~.0~4,13~.0~5,10~]octadec-12-en-17-yl (2E) -2-butenoate | C31H36O11

(1S,2R,4S,5R,9R,10R,14S,15S,17S)-9-(3-Furyl)-1-hydroxy-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-12-en-17-yl (2E) -2-butenoate

  • Molecular FormulaC31H36O11
  • Average mass584.611 Da
  • Monoisotopic mass584.225769 Da
  • ChemSpider ID30834773

  • 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

(1S,2R,4S,5R,9R,10R,14S,15S,17S)-9-(3-Furyl)-1-hydroxy-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-12-en-17-yl (2E) -2-butenoate [ACD/IUPAC Name]
(1S,2R,4S,5R,9R,10R,14S,15S,17S)-9-(3-Furyl)-1-hydroxy-15-(1-hydroxy-2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-12-en-17-yl-(2E) -2-butenoat [German] [ACD/IUPAC Name]
(2E)-2-Buténoate de (1S,2R,4S,5R,9R,10R,14S,15S,17S)-9-(3-furyl)-1-hydroxy-15-(1-hydroxy-2-méthoxy-2-oxoéthyl)-10,14,16,16-tétraméthyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octa déc-12-én-17-yle [French] [ACD/IUPAC Name]
7,11-Methano-2H,4H-oxireno[1,8]cycloocta[1,2-f][2]benzopyran-8-acetic acid, 4-(3-furanyl)-1,4a,5,7,8,9,10,11,11a,12b-decahydro-α,11-dihydroxy-4a,7,9,9-tetramethyl-2,13-dioxo-10-[[(2E)-1-oxo-2-bute n-1-yl]oxy]-, methyl ester, (4R,4aR,7S,8S,10S,11S,11aR,12aS,12bR)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 733.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.3±3.0 kJ/mol
Flash Point: 397.4±32.9 °C
Index of Refraction: 1.610
Molar Refractivity: 144.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 130.15
ACD/KOC (pH 5.5): 1135.32
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 130.10
ACD/KOC (pH 7.4): 1134.95
Polar Surface Area: 162 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 62.8±5.0 dyne/cm
Molar Volume: 415.7±5.0 cm3

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