ChemSpider 2D Image | (1S,4S,7R,9S,10R,11Z,12R,17R)-4,12-Diacetoxy-15-{3-[(benzoyloxy)amino]-2-hydroxy-3-phenylpropanoyl}-1,9-dihydroxy-11-(hydroxymethylene)-10,14,17-trimethyl-6-oxatetracyclo[11.3.1.0~3,10~.0~4,7~]heptade
c-13-en-2-yl benzoate | C47H51NO14

(1S,4S,7R,9S,10R,11Z,12R,17R)-4,12-Diacetoxy-15-{3-[(benzoyloxy)amino]-2-hydroxy-3-phenylpropanoyl}-1,9-dihydroxy-11-(hydroxymethylene)-10,14,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptade c-13-en-2-yl benzoate

  • Molecular FormulaC47H51NO14
  • Average mass853.906 Da
  • Monoisotopic mass853.330933 Da
  • ChemSpider ID4474731
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 12 defined stereocentres


More details:






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

(1S,4S,7R,9S,10R,11Z,12R,17R)-4,12-Diacetoxy-15-{3-[(benzoyloxy)amino]-2-hydroxy-3-phenylpropanoyl}-1,9-dihydroxy-11-(hydroxymethylen)-10,14,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec -13-en-2-yl-benzoat [German] [ACD/IUPAC Name]
(1S,4S,7R,9S,10R,11Z,12R,17R)-4,12-Diacetoxy-15-{3-[(benzoyloxy)amino]-2-hydroxy-3-phenylpropanoyl}-1,9-dihydroxy-11-(hydroxymethylene)-10,14,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptade c-13-en-2-yl benzoate [ACD/IUPAC Name]
1-Propanone, 3-[(benzoyloxy)amino]-1-[(2aR,4S,4aR,5Z,6R,11S,12bS,13R)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-5-(hydroxymethylene)-4a,8,13-trim ethyl-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl]-2-hydroxy-3-phenyl- [ACD/Index Name]
Benzoate de (1S,4S,7R,9S,10R,11Z,12R,17R)-4,12-diacétoxy-15-{3-[(benzoyloxy)amino]-2-hydroxy-3-phénylpropanoyl}-1,9-dihydroxy-11-(hydroxyméthylène)-10,14,17-triméthyl-6-oxatétracyclo[11.3.1.03,10.0 4,7]heptadéc-13-én-2-yle [French] [ACD/IUPAC Name]
10-41-3 [RN]
Yunnanxamine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 939.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.1±3.0 kJ/mol
Flash Point: 521.7±37.1 °C
Index of Refraction: 1.650
Molar Refractivity: 220.3±0.4 cm3
#H bond acceptors: 15
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 4
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 739.15
ACD/KOC (pH 5.5): 3935.85
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 738.67
ACD/KOC (pH 7.4): 3933.32
Polar Surface Area: 224 Å2
Polarizability: 87.3±0.5 10-24cm3
Surface Tension: 70.9±5.0 dyne/cm
Molar Volume: 604.4±5.0 cm3

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