ChemSpider 2D Image | 10-Deacetylbaccatin III | C29H36O10

10-Deacetylbaccatin III

  • Molecular FormulaC29H36O10
  • Average mass544.590 Da
  • Monoisotopic mass544.230835 Da
  • ChemSpider ID135935

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹?.0?,?]heptadec-13-en-2-yl benzoate
(2α,5β,7β,10β,13α)-4-(acetyloxy)-1,7,10,13-tetrahydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
(2α,5β,7β,10β,13α)-4-Acetoxy-1,7,10,13-tetrahydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate [ACD/IUPAC Name]
(2α,5β,7β,10β,13α)-4-Acetoxy-1,7,10,13-tetrahydroxy-9-oxo-5,20-epoxytax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
10-Deacetylbaccatin III
1445248 [Beilstein]
32981-86-5 [RN]
7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one, 12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-, (2aR,4S,4aS,6R,9S,11S,1 2S,12aR,12bS)- [ACD/Index Name]
Benzoate de (2α,5β,7β,10β,13α)-4-acétoxy-1,7,10,13-tétrahydroxy-9-oxo-5,20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]
T E4 D686 A GO LV NUTJ A1 A1 BQ COVR& EOV1 JQ K1 MQ O1 PQ &&stereoiosmer [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4K6EWW2Z45 [DBID]
CHEBI:18193 [DBID]
C11700 [DBID]
CCRIS 937 [DBID]
D3676_SIGMA [DBID]
UNII:4K6EWW2Z45 [DBID]
UNII-4K6EWW2Z45 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 716.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.0±3.0 kJ/mol
Flash Point: 233.5±26.4 °C
Index of Refraction: 1.624
Molar Refractivity: 136.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.79
ACD/KOC (pH 5.5): 151.23
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.79
ACD/KOC (pH 7.4): 151.22
Polar Surface Area: 160 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 67.4±5.0 dyne/cm
Molar Volume: 385.6±5.0 cm3

Click to predict properties on the Chemicalize site


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