Found 4 results

Search term: MF = 'C_{47}H_{54}N_{2}O_{13}'
ChemSpider 2D Image | (2alpha,5beta,7beta,9alpha,10beta,13alpha)-4,10-Diacetoxy-7-amino-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,9-dihydroxy-5,20-epoxytax-11-en-2-yl benzoate | C47H54N2O13

(2α,5β,7β,9α,10β,13α)-4,10-Diacetoxy-7-amino-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,9-dihydroxy-5,20-epoxytax-11-en-2-yl benzoate

  • Molecular FormulaC47H54N2O13
  • Average mass854.937 Da
  • Monoisotopic mass854.362610 Da
  • ChemSpider ID8138301

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(2α,5β,7β,9α,10β,13α)-4,10-Diacetoxy-7-amino-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,9-dihydroxy-5,20-epoxytax-11-en-2-yl benzoate [ACD/IUPAC Name]
(2α,5β,7β,9α,10β,13α)-4,10-Diacetoxy-7-amino-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,9-dihydroxy-5,20-epoxytax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aR,4S,4aS,5R,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-4-amino-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-5,11-dihydr oxy-4a,8,13,13-tetramethyl-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)- [ACD/Index Name]
Benzoate de (2α,5β,7β,9α,10β,13α)-4,10-diacétoxy-7-amino-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phénylpropanoyl]oxy}-1,9-dihydroxy-5,20-époxytax-11-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: 946.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.4±3.0 kJ/mol
Flash Point: 526.4±34.3 °C
Index of Refraction: 1.641
Molar Refractivity: 222.8±0.4 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 4
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.66
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 41.31
ACD/KOC (pH 7.4): 255.35
Polar Surface Area: 230 Å2
Polarizability: 88.3±0.5 10-24cm3
Surface Tension: 68.7±5.0 dyne/cm
Molar Volume: 617.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement