ChemSpider 2D Image | (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-Acetoxy-1,9,12-trihydroxy-15-({(2R,3S)-2-hydroxy-4,4-dimethyl-3-[(phenoxycarbonyl)amino]pentanoyl}oxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0~3,10~.0 ~4,7~]heptadec-13-en-2-yl benzoate | C43H53NO14

(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-Acetoxy-1,9,12-trihydroxy-15-({(2R,3S)-2-hydroxy-4,4-dimethyl-3-[(phenoxycarbonyl)amino]pentanoyl}oxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.0 4,7]heptadec-13-en-2-yl benzoate

  • Molecular FormulaC43H53NO14
  • Average mass807.879 Da
  • Monoisotopic mass807.346619 Da
  • ChemSpider ID8525877

  • 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-(acetyloxy)-1,9,12-trihydroxy-15-({(2R,3S)-2-hydroxy-4,4-dimethyl-3-[(phenoxycarbonyl)amino]pentanoyl}oxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate (non-preferred name)
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-Acetoxy-1,9,12-trihydroxy-15-({(2R,3S)-2-hydroxy-4,4-dimethyl-3-[(phenoxycarbonyl)amino]pentanoyl}oxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.0 4,7]heptadec-13-en-2-yl benzoate [ACD/IUPAC Name]
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-Acetoxy-1,9,12-trihydroxy-15-({(2R,3S)-2-hydroxy-4,4-dimethyl-3-[(phenoxycarbonyl)amino]pentanoyl}oxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.0 4,7]heptadec-13-en-2-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acétoxy-1,9,12-trihydroxy-15-({(2R,3S)-2-hydroxy-4,4-diméthyl-3-[(phénoxycarbonyl)amino]pentanoyl}oxy)-10,14,17,17-tétraméthyl-11-oxo-6-oxatétracyclo[11.3 ;.1.03,10.04,7]heptadéc-13-én-2-yle [French] [ACD/IUPAC Name]
1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-4,4-dimethyl-3-phenoxy-carboxamidopentanoate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 881.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.2±3.0 kJ/mol
Flash Point: 486.8±34.3 °C
Index of Refraction: 1.618
Molar Refractivity: 205.2±0.4 cm3
#H bond acceptors: 15
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 4
ACD/LogP: 6.27
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 248.07
ACD/KOC (pH 5.5): 1801.52
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 247.55
ACD/KOC (pH 7.4): 1797.76
Polar Surface Area: 224 Å2
Polarizability: 81.4±0.5 10-24cm3
Surface Tension: 66.2±5.0 dyne/cm
Molar Volume: 585.7±5.0 cm3

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