ChemSpider 2D Image | 13-Acetyl-9-dihydrobaccatin III | C33H42O12

13-Acetyl-9-dihydrobaccatin III

  • Molecular FormulaC33H42O12
  • Average mass630.679 Da
  • Monoisotopic mass630.267639 Da
  • ChemSpider ID2340583

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2α,5β,7β,9α,10β,13α)-4,10,13-Triacetoxy-1,7,9-trihydroxy-5,20-epoxytax-11-en-2-yl benzoate [ACD/IUPAC Name]
(2α,5β,7β,9α,10β,13α)-4,10,13-Triacetoxy-1,7,9-trihydroxy-5,20-epoxytax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
(2α,5β,7β,9α,10β,13α)-4,10,13-tris(acetyloxy)-1,7,9-trihydroxy-5,20-epoxytax-11-en-2-yl benzoate
13-Acetyl-9-dihydrobaccatin III
142203-65-4 [RN]
7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-4,5,6,9,11,12,12b-heptol, 2a,3,4,4a,5,6,9,10,12,12a-decahydro-4a,8,13,13-tetramethyl-, 6,9,12b-triacetate 12-benzoate, (2aR,4S,4aS,5R,6R,9S,11S,12S,12aR, 12bS)- [ACD/Index Name]
7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-4,5,6,9,11,12,12b-heptol, 2a,3,4,4a,5,6,9,10,12,12a-decahydro-4a,8,13,13-tetramethyl-, 6,9,12b-triacetate 12-benzoate, (2aR,4S,4aS,5R,6R,9S,11S,12S,12aR,12bS)-
9-Dihydro-13-acetylbaccatin III
Benzoate de (2α,5β,7β,9α,10β,13α)-4,10,13-triacétoxy-1,7,9-trihydroxy-5,20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]
(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12,15-tris(acetyloxy)-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 704.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 108.2±3.0 kJ/mol
Flash Point: 217.6±26.4 °C
Index of Refraction: 1.594
Molar Refractivity: 156.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 46.38
ACD/KOC (pH 5.5): 542.46
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 46.38
ACD/KOC (pH 7.4): 542.45
Polar Surface Area: 175 Å2
Polarizability: 62.1±0.5 10-24cm3
Surface Tension: 61.3±5.0 dyne/cm
Molar Volume: 461.7±5.0 cm3

Click to predict properties on the Chemicalize site


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