ChemSpider 2D Image | (2alpha,5alpha,9alpha,10beta)-2,9-Diacetoxy-1,10-dihydroxy-13-oxotaxa-4(20),11-dien-5-yl 3-(dimethylamino)-3-phenylpropanoate | C35H47NO9

(2α,5α,9α,10β)-2,9-Diacetoxy-1,10-dihydroxy-13-oxotaxa-4(20),11-dien-5-yl 3-(dimethylamino)-3-phenylpropanoate

  • Molecular FormulaC35H47NO9
  • Average mass625.749 Da
  • Monoisotopic mass625.325073 Da
  • ChemSpider ID4474514

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(2α,5α,9α,10β)-2,9-Diacetoxy-1,10-dihydroxy-13-oxotaxa-4(20),11-dien-5-yl 3-(dimethylamino)-3-phenylpropanoate [ACD/IUPAC Name]
(2α,5α,9α,10β)-2,9-Diacetoxy-1,10-dihydroxy-13-oxotaxa-4(20),11-dien-5-yl-3-(dimethylamino)-3-phenylpropanoat [German] [ACD/IUPAC Name]
3-(Diméthylamino)-3-phénylpropanoate de (2α,5α,9α,10β)-2,9-diacétoxy-1,10-dihydroxy-13-oxotaxa-4(20),11-dién-5-yle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-(dimethylamino)-, (3S,4aR,5S,6S,11R,12R,12aR)-5,12-bis(acetyloxy)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-6,11-dihydroxy-9,12a,13,13-tetramethyl-4-methylene-8-oxo-6,10-met hanobenzocyclodecen-3-yl ester [ACD/Index Name]
9- Acetoxytaxine B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 691.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.5±3.0 kJ/mol
Flash Point: 372.3±31.5 °C
Index of Refraction: 1.575
Molar Refractivity: 166.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 4.58
ACD/KOC (pH 5.5): 24.34
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 223.39
ACD/KOC (pH 7.4): 1187.88
Polar Surface Area: 140 Å2
Polarizability: 66.0±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 503.9±5.0 cm3

Click to predict properties on the Chemicalize site


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