ChemSpider 2D Image | (1S,2S,3R,4S,9S,10S,12R,15S)-1,4,12-Triacetoxy-9,15-dihydroxy-10,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.0~3,10~.0~4,7~]heptadec-13-en-2-yl benzoate | C32H38O12

(1S,2S,3R,4S,9S,10S,12R,15S)-1,4,12-Triacetoxy-9,15-dihydroxy-10,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate

  • Molecular FormulaC32H38O12
  • Average mass614.637 Da
  • Monoisotopic mass614.236328 Da
  • ChemSpider ID10002866

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(1S,2S,3R,4S,9S,10S,12R,15S)-1,4,12-Triacetoxy-9,15-dihydroxy-10,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate [ACD/IUPAC Name]
(1S,2S,3R,4S,9S,10S,12R,15S)-1,4,12-Triacetoxy-9,15-dihydroxy-10,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl-benzoat [German] [ACD/IUPAC Name]
7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one, 6,11,12b-tris(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9-dihydroxy-4a,13,13-trimethyl-, (4S,4aS,6R,9S,11S,12S,12aR ,12bS)- [ACD/Index Name]
Benzoate de (1S,2S,3R,4S,9S,10S,12R,15S)-1,4,12-triacétoxy-9,15-dihydroxy-10,17,17-triméthyl-11-oxo-6-oxatétracyclo[11.3.1.03,10.04,7]heptadéc-13-én-2-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: 708.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.8±3.0 kJ/mol
Flash Point: 222.2±26.4 °C
Index of Refraction: 1.594
Molar Refractivity: 150.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.76
ACD/KOC (pH 5.5): 261.80
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.76
ACD/KOC (pH 7.4): 261.80
Polar Surface Area: 172 Å2
Polarizability: 59.8±0.5 10-24cm3
Surface Tension: 61.6±5.0 dyne/cm
Molar Volume: 444.8±5.0 cm3

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