ChemSpider 2D Image | (1R,3aS,4Z,6S,8S,8aS,9R,10S,11R,12R,12aS,13S,13aS)-6,11,13a-Trihydroxy-5-(methoxymethyl)-1,8a,12-trimethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydro-9,10-epoxybenzo[4,5]cyclodeca[1,2- b]furan-8,13-diyl diacetate | C25H36O11

(1R,3aS,4Z,6S,8S,8aS,9R,10S,11R,12R,12aS,13S,13aS)-6,11,13a-Trihydroxy-5-(methoxymethyl)-1,8a,12-trimethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydro-9,10-epoxybenzo[4,5]cyclodeca[1,2- b]furan-8,13-diyl diacetate

  • Molecular FormulaC25H36O11
  • Average mass512.547 Da
  • Monoisotopic mass512.225769 Da
  • ChemSpider ID44210865

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1R,3aS,4Z,6S,8S,8aS,9R,10S,11R,12R,12aS,13S,13aS)-6,11,13a-Trihydroxy-5-(methoxymethyl)-1,8a,12-trimethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydro-9,10-epoxybenzo[4,5]cyclodeca[1,2- b]furan-8,13-diyl diacetate [ACD/IUPAC Name]
(1R,3aS,4Z,6S,8S,8aS,9R,10S,11R,12R,12aS,13S,13aS)-6,11,13a-Trihydroxy-5-(methoxymethyl)-1,8a,12-trimethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydro-9,10-epoxybenzo[4,5]cyclodeca[1,2- b]furan-8,13-diyl-diacetat [German] [ACD/IUPAC Name]
9,10-Epoxybenzo[4,5]cyclodeca[1,2-b]furan-2(1H)-one, 8,13-bis(acetyloxy)-3a,6,7,8,8a,9,10,11,12,12a,13,13a-dodecahydro-6,11,13a-trihydroxy-5-(methoxymethyl)-1,8a,12-trimethyl-, (1R,3aS,4Z,6S,8S,8aS,9R ,10S,11R,12R,12aS,13S,13aS)- [ACD/Index Name]
Diacétate de (1R,3aS,4Z,6S,8S,8aS,9R,10S,11R,12R,12aS,13S,13aS)-6,11,13a-trihydroxy-5-(méthoxyméthyl)-1,8a,12-triméthyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tétradécahydro-9,10-époxybenzo[4,5]c yclodéca[1,2-b]furane-8,13-diyle [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: 625.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.2±6.0 kJ/mol
Flash Point: 204.0±25.0 °C
Index of Refraction: 1.567
Molar Refractivity: 122.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.01
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.05
ACD/KOC (pH 5.5): 36.15
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.05
ACD/KOC (pH 7.4): 36.15
Polar Surface Area: 161 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 58.1±5.0 dyne/cm
Molar Volume: 375.9±5.0 cm3

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