ChemSpider 2D Image | (1S,2R)-1-Amino-3-{[(2alpha,5beta,7beta,10beta,13alpha)-4,10-diacetoxy-2-(benzoyloxy)-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-13-yl]oxy}-3-oxo-1-phenyl-2-propanyl benzoate | C47H51NO14

(1S,2R)-1-Amino-3-{[(2α,5β,7β,10β,13α)-4,10-diacetoxy-2-(benzoyloxy)-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-13-yl]oxy}-3-oxo-1-phenyl-2-propanyl benzoate

  • Molecular FormulaC47H51NO14
  • Average mass853.906 Da
  • Monoisotopic mass853.330933 Da
  • ChemSpider ID9062669

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,2R)-1-Amino-3-{[(2α,5β,7β,10β,13α)-4,10-diacetoxy-2-(benzoyloxy)-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-13-yl]oxy}-3-oxo-1-phenyl-2-propanyl benzoate [ACD/IUPAC Name]
(1S,2R)-1-Amino-3-{[(2α,5β,7β,10β,13α)-4,10-diacetoxy-2-(benzoyloxy)-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-13-yl]oxy}-3-oxo-1-phenyl-2-propanyl-benzoat [German] [ACD/IUPAC Name]
307923-51-9 [RN]
Benzenepropanoic acid, β-amino-α-(benzoyloxy)-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13- tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)- [ACD/Index Name]
Benzoate de (1S,2R)-1-amino-3-{[(2α,5β,7β,10β,13α)-4,10-diacétoxy-2-(benzoyloxy)-1,7-dihydroxy-9-oxo-5,20-époxytax-11-én-13-yl]oxy}-3-oxo-1-phényl-2-propanyle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL448898/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 909.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.6±3.0 kJ/mol
Flash Point: 504.0±34.3 °C
Index of Refraction: 1.632
Molar Refractivity: 219.4±0.4 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 8.23
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 144.46
ACD/KOC (pH 5.5): 642.59
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1254.56
ACD/KOC (pH 7.4): 5580.55
Polar Surface Area: 224 Å2
Polarizability: 87.0±0.5 10-24cm3
Surface Tension: 67.1±5.0 dyne/cm
Molar Volume: 615.3±5.0 cm3

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