PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | Baccatin III | C31H38O11

Baccatin III

  • Molecular FormulaC31H38O11
  • Average mass586.627 Da
  • Monoisotopic mass586.241394 Da
  • ChemSpider ID23486966
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(2β,5α,7α,10α,13β)-4,10-Diacetoxy-1,7,13-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate [ACD/IUPAC Name]
(2β,5α,7α,10α,13β)-4,10-Diacetoxy-1,7,13-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-, (2aS,4R,4aS,6S,9R,11S, 12R,12aR,12bS)- [ACD/Index Name]
Baccatin III [Wiki]
Benzoate de (2β,5α,7α,10α,13β)-4,10-diacétoxy-1,7,13-trihydroxy-9-oxo-5,20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]
27548-93-2 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 713.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.5±3.0 kJ/mol
Flash Point: 226.9±26.4 °C
Index of Refraction: 1.605
Molar Refractivity: 145.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.14
ACD/KOC (pH 5.5): 254.83
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.14
ACD/KOC (pH 7.4): 254.83
Polar Surface Area: 166 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 423.1±5.0 cm3

Click to predict properties on the Chemicalize site






Advertisement