ChemSpider 2D Image | fragilolide F | C28H35ClO11

fragilolide F

  • Molecular FormulaC28H35ClO11
  • Average mass583.024 Da
  • Monoisotopic mass582.186768 Da
  • ChemSpider ID61708570

  • 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

(1R,3aR,4S,6Z,8S,8aR,9S,12aS,13S,13aR)-9,13-Diacetoxy-4-chlor-13a-hydroxy-1,8a-dimethyl-5,12-dimethylen-2-oxo-1,2,3a,4,5,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-8-yl-a cetoxyacetat [German] [ACD/IUPAC Name]
(1R,3aR,4S,6Z,8S,8aR,9S,12aS,13S,13aR)-9,13-Diacetoxy-4-chloro-13a-hydroxy-1,8a-dimethyl-5,12-bis(methylene)-2-oxo-1,2,3a,4,5,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-8 -yl acetoxyacetate [ACD/IUPAC Name]
Acetic acid, 2-(acetyloxy)-, (1R,3aR,4S,6Z,8S,8aR,9S,12aS,13S,13aR)-9,13-bis(acetyloxy)-4-chloro-1,2,3a,4,5,8,8a,9,10,11,12,12a,13,13a-tetradecahydro-13a-hydroxy-1,8a-dimethyl-5,12-bis(methylene)-2-ox obenzo[4,5]cyclodeca[1,2-b]furan-8-yl ester [ACD/Index Name]
Acétoxyacétate de (1R,3aR,4S,6Z,8S,8aR,9S,12aS,13S,13aR)-9,13-diacétoxy-4-chloro-13a-hydroxy-1,8a-diméthyl-5,12-diméthylène-2-oxo-1,2,3a,4,5,8,8a,9,10,11,12,12a,13,13a-tétradécahydrobenzo[4,5]cyclodéc a[1,2-b]furan-8-yle [French] [ACD/IUPAC Name]
fragilolide F

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

Density: 1.3±0.1 g/cm3
Boiling Point: 644.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.9±6.0 kJ/mol
Flash Point: 343.5±31.5 °C
Index of Refraction: 1.547
Molar Refractivity: 140.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 121.73
ACD/KOC (pH 5.5): 1082.28
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 121.71
ACD/KOC (pH 7.4): 1082.10
Polar Surface Area: 152 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 441.8±5.0 cm3

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