ChemSpider 2D Image | (3S,4E,4aS,8aS,9S,11aR,12S)-4-Ethylidene-11a-hydroxy-9,12-dimethyl-6,15-dioxo-4,4a,5,6,8,8a,9,10,11,11a,12,13-dodecahydro-3H,15H-cyclopenta[c]pyrano[3,4-i][1,7]dioxacyclododecin-3-yl beta-D-glucopyran oside | C26H38O12

(3S,4E,4aS,8aS,9S,11aR,12S)-4-Ethylidene-11a-hydroxy-9,12-dimethyl-6,15-dioxo-4,4a,5,6,8,8a,9,10,11,11a,12,13-dodecahydro-3H,15H-cyclopenta[c]pyrano[3,4-i][1,7]dioxacyclododecin-3-yl β-D-glucopyran oside

  • Molecular FormulaC26H38O12
  • Average mass542.573 Da
  • Monoisotopic mass542.236328 Da
  • ChemSpider ID108341245

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3S,4E,4aS,8aS,9S,11aR,12S)-4-Ethyliden-11a-hydroxy-9,12-dimethyl-6,15-dioxo-4,4a,5,6,8,8a,9,10,11,11a,12,13-dodecahydro-3H,15H-cyclopenta[c]pyrano[3,4-i][1,7]dioxacyclododecin-3-yl-β-D-glucopyrano sid [German] [ACD/IUPAC Name]
(3S,4E,4aS,8aS,9S,11aR,12S)-4-Ethylidene-11a-hydroxy-9,12-dimethyl-6,15-dioxo-4,4a,5,6,8,8a,9,10,11,11a,12,13-dodecahydro-3H,15H-cyclopenta[c]pyrano[3,4-i][1,7]dioxacyclododecin-3-yl β-D-glucopyran oside [ACD/IUPAC Name]
6H,15H-Cyclopenta[c]pyrano[3,4-i][1,7]dioxacyclododecin-6,15-dione, 4-ethylidene-3-(β-D-glucopyranosyloxy)-3,4,4a,5,8,8a,9,10,11,11a,12,13-dodecahydro-11a-hydroxy-9,12-dimethyl-, (3S,4E,4aS,8aS,9S, 11aR,12S)- [ACD/Index Name]
β-D-Glucopyranoside de (3S,4E,4aS,8aS,9S,11aR,12S)-4-éthylidène-11a-hydroxy-9,12-diméthyl-6,15-dioxo-4,4a,5,6,8,8a,9,10,11,11a,12,13-dodécahydro-3H,15H-cyclopenta[c]pyrano[3,4-i][1,7]dioxacyclododé cin-3-yle [French] [ACD/IUPAC 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: 810.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.6 mmHg at 25°C
Enthalpy of Vaporization: 134.2±6.0 kJ/mol
Flash Point: 268.6±27.8 °C
Index of Refraction: 1.595
Molar Refractivity: 130.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: -1.76
ACD/LogD (pH 5.5): -0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.51
ACD/LogD (pH 7.4): -0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.51
Polar Surface Area: 181 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 67.1±5.0 dyne/cm
Molar Volume: 382.4±5.0 cm3

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