ChemSpider 2D Image | (1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-Acetoxy-15-({(2R,3S)-3-[(2,2-dimethylpropanoyl)amino]-2-hydroxy-5-methyl-4-hexenoyl}oxy)-9,12-dihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyc lo[11.6.1.0~1,16~.0~3,10~.0~4,7~]icos-13-en-2-yl benzoate | C42H53NO15

(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-Acetoxy-15-({(2R,3S)-3-[(2,2-dimethylpropanoyl)amino]-2-hydroxy-5-methyl-4-hexenoyl}oxy)-9,12-dihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyc lo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl benzoate

  • Molecular FormulaC42H53NO15
  • Average mass811.868 Da
  • Monoisotopic mass811.341492 Da
  • ChemSpider ID24663909

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-Acetoxy-15-({(2R,3S)-3-[(2,2-dimethylpropanoyl)amino]-2-hydroxy-5-methyl-4-hexenoyl}oxy)-9,12-dihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyc ;lo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl benzoate [ACD/IUPAC Name]
(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-Acetoxy-15-({(2R,3S)-3-[(2,2-dimethylpropanoyl)amino]-2-hydroxy-5-methyl-4-hexenoyl}oxy)-9,12-dihydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyc ;lo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl-benzoat [German] [ACD/IUPAC Name]
4-Hexenoic acid, 3-[(2,2-dimethyl-1-oxopropyl)amino]-2-hydroxy-5-methyl-, (3aS,4R,7R,8aS,9S,10aR,12aS,12bR,13S,13aS)-12a-(acetyloxy)-13-(benzoyloxy)-3a,4,7,8,8a,9,10,10a,12,12a,12b,13-dodecahydro-7,9- dihydroxy-5,8a,14,14-tetramethyl-2,8-dioxo-6,13a-methano-13aH-1,3-dioxolo[8,9]cyclodeca[1,2-d][1]benzoxet-4-yl ester, (2R,3S)- [ACD/Index Name]
Benzoate de (1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acétoxy-15-({(2R,3S)-3-[(2,2-diméthylpropanoyl)amino]-2-hydroxy-5-méthyl-4-hexenoyl}oxy)-9,12-dihydroxy-10,14,20,20-tétraméthyl-11,18-dioxo-6,17,19-tr ;ioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-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: 954.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 145.6±3.0 kJ/mol
Flash Point: 531.0±34.3 °C
Index of Refraction: 1.601
Molar Refractivity: 201.6±0.4 cm3
#H bond acceptors: 16
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 6.28
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1425.04
ACD/KOC (pH 5.5): 6296.61
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1424.86
ACD/KOC (pH 7.4): 6295.85
Polar Surface Area: 231 Å2
Polarizability: 79.9±0.5 10-24cm3
Surface Tension: 63.1±5.0 dyne/cm
Molar Volume: 588.3±5.0 cm3

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