ChemSpider 2D Image | (1S,2S,3R,4S,7R,9S,10S,11R,12R,13R,14S)-4,12-Diacetoxy-9,11,13,14-tetrahydroxy-10,14,17,17-tetramethyl-15-oxo-6,16,18-trioxapentacyclo[9.6.1.0~1,13~.0~3,10~.0~4,7~]octadec-2-yl benzoate | C30H36O14

(1S,2S,3R,4S,7R,9S,10S,11R,12R,13R,14S)-4,12-Diacetoxy-9,11,13,14-tetrahydroxy-10,14,17,17-tetramethyl-15-oxo-6,16,18-trioxapentacyclo[9.6.1.01,13.03,10.04,7]octadec-2-yl benzoate

  • Molecular FormulaC30H36O14
  • Average mass620.598 Da
  • Monoisotopic mass620.210510 Da
  • ChemSpider ID9356202

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,2S,3R,4S,7R,9S,10S,11R,12R,13R,14S)-4,12-Diacetoxy-9,11,13,14-tetrahydroxy-10,14,17,17-tetramethyl-15-oxo-6,16,18-trioxapentacyclo[9.6.1.01,13.03,10.04,7]octadec-2-yl benzoate [ACD/IUPAC Name]
(1S,2S,3R,4S,7R,9S,10S,11R,12R,13R,14S)-4,12-Diacetoxy-9,11,13,14-tetrahydroxy-10,14,17,17-tetramethyl-15-oxo-6,16,18-trioxapentacyclo[9.6.1.01,13.03,10.04,7]octadec-2-yl-benzoat [German] [ACD/IUPAC Name]
10H-5,10a-Epoxy-8H-pyrano[4',3':5,6]cyclohepta[1,2-d][1]benzoxet-8-one, 6,11b-bis(acetyloxy)-11-(benzoyloxy)dodecahydro-4,5,6a,7-tetrahydroxy-4a,7,10,10-tetramethyl-, (2aR,4S,4aS,5R,6R,6aR,7S,10aS,11S ,11aR,11bS)- [ACD/Index Name]
Benzoate de (1S,2S,3R,4S,7R,9S,10S,11R,12R,13R,14S)-4,12-diacétoxy-9,11,13,14-tétrahydroxy-10,14,17,17-tétraméthyl-15-oxo-6,16,18-trioxapentacyclo[9.6.1.01,13.03,10.04,7]octadéc-2-yle [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 738.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.0±3.0 kJ/mol
Flash Point: 236.4±26.4 °C
Index of Refraction: 1.633
Molar Refractivity: 144.7±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 344.14
ACD/KOC (pH 5.5): 2277.16
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 343.01
ACD/KOC (pH 7.4): 2269.66
Polar Surface Area: 205 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 75.2±5.0 dyne/cm
Molar Volume: 404.9±5.0 cm3

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