ChemSpider 2D Image | [(1S,3R,4S,5S,6R,10S,17E,28S,29R,31R,32R)-4,5,31,32-Tetrahydroxy-10-methyl-26-oxo-2,7,9,27,30-pentaoxatricyclo[26.2.2.0~3,8~]dotriacont-17-ene-6,29-diyl]bis(methylene) diacetate (non-preferred name) | C34H56O14

[(1S,3R,4S,5S,6R,10S,17E,28S,29R,31R,32R)-4,5,31,32-Tetrahydroxy-10-methyl-26-oxo-2,7,9,27,30-pentaoxatricyclo[26.2.2.03,8]dotriacont-17-ene-6,29-diyl]bis(methylene) diacetate (non-preferred name)

  • Molecular FormulaC34H56O14
  • Average mass688.800 Da
  • Monoisotopic mass688.367004 Da
  • ChemSpider ID68025535

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 11 defined stereocentres

More details:

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

[(1S,3R,4S,5S,6R,10S,17E,28S,29R,31R,32R)-4,5,31,32-Tetrahydroxy-10-methyl-26-oxo-2,7,9,27,30-pentaoxatricyclo[26.2.2.03,8]dotriacont-17-en-6,29-diyl]dimethylen-diacetat (non-preferred name) [German] [ACD/IUPAC Name]
[(1S,3R,4S,5S,6R,10S,17E,28S,29R,31R,32R)-4,5,31,32-Tetrahydroxy-10-methyl-26-oxo-2,7,9,27,30-pentaoxatricyclo[26.2.2.03,8]dotriacont-17-ene-6,29-diyl]bis(methylene) diacetate (non-preferred name) [ACD/IUPAC Name]
Diacétate de [(1S,3R,4S,5S,6R,10S,17E,28S,29R,31R,32R)-4,5,31,32-tétrahydroxy-10-méthyl-26-oxo-2,7,9,27,30-pentaoxatricyclo[26.2.2.03,8]dotriacont-17-ène-6,29-diyl]diméthylène (non-preferred name) [French] [ACD/IUPAC Name]
1',4/-Sophorolactone 6',6/-diacetate
148409-20-5 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 843.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 139.4±6.0 kJ/mol
Flash Point: 256.9±27.8 °C
Index of Refraction: 1.484
Molar Refractivity: 170.9±0.3 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 7.83
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11462.97
ACD/KOC (pH 5.5): 28004.88
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 11462.74
ACD/KOC (pH 7.4): 28004.32
Polar Surface Area: 197 Å2
Polarizability: 67.8±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 597.8±3.0 cm3

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