ChemSpider 2D Image | (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-Acetoxy-15-{[(2R,3S)-3-amino-2-hydroxy-4,4-dimethylpentanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0~3,10~.0~4,7~]heptadec-13-e n-2-yl benzoate | C36H49NO12

(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-Acetoxy-15-{[(2R,3S)-3-amino-2-hydroxy-4,4-dimethylpentanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-e n-2-yl benzoate

  • Molecular FormulaC36H49NO12
  • Average mass687.774 Da
  • Monoisotopic mass687.325500 Da
  • ChemSpider ID8253873

  • 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,12R,15S)-4-Acetoxy-15-{[(2R,3S)-3-amino-2-hydroxy-4,4-dimethylpentanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-e n-2-yl benzoate [ACD/IUPAC Name]
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-Acetoxy-15-{[(2R,3S)-3-amino-2-hydroxy-4,4-dimethylpentanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-e n-2-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acétoxy-15-{[(2R,3S)-3-amino-2-hydroxy-4,4-diméthylpentanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tétraméthyl-11-oxo-6-oxatétracyclo[11.3.1.03,10.04,7]h eptadéc-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: 805.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.8±3.0 kJ/mol
Flash Point: 441.0±34.3 °C
Index of Refraction: 1.605
Molar Refractivity: 174.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 4.42
ACD/LogD (pH 5.5): -0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 2.14
ACD/KOC (pH 7.4): 35.82
Polar Surface Area: 212 Å2
Polarizability: 69.0±0.5 10-24cm3
Surface Tension: 64.6±5.0 dyne/cm
Molar Volume: 505.5±5.0 cm3

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