ChemSpider 2D Image | (2alpha,5alpha,7beta,10beta,14beta)-2,5,10-Triacetoxy-7-hydroxytaxa-4(20),11-dien-14-yl 3-hydroxy-2-methylbutanoate | C31H46O10

(2α,5α,7β,10β,14β)-2,5,10-Triacetoxy-7-hydroxytaxa-4(20),11-dien-14-yl 3-hydroxy-2-methylbutanoate

  • Molecular FormulaC31H46O10
  • Average mass578.691 Da
  • Monoisotopic mass578.309082 Da
  • ChemSpider ID9562543

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(2α,5α,7β,10β,14β)-2,5,10-Triacetoxy-7-hydroxytaxa-4(20),11-dien-14-yl 3-hydroxy-2-methylbutanoate [ACD/IUPAC Name]
(2α,5α,7β,10β,14β)-2,5,10-Triacetoxy-7-hydroxytaxa-4(20),11-dien-14-yl-3-hydroxy-2-methylbutanoat [German] [ACD/IUPAC Name]
3-Hydroxy-2-méthylbutanoate de (2α,5α,7β,10β,14β)-2,5,10-triacétoxy-7-hydroxytaxa-4(20),11-dién-14-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3-hydroxy-2-methyl-, (1S,3S,4aR,5S,6S,7S,11S,12aS)-3,5,11-tris(acetyloxy)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-1-hydroxy-9,12a,13,13-tetramethyl-4-methylene-6,10-methanobenzocyclode cen-7-yl ester [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL392459/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 637.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 107.9±6.0 kJ/mol
Flash Point: 193.8±25.0 °C
Index of Refraction: 1.533
Molar Refractivity: 148.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 312.01
ACD/KOC (pH 5.5): 2122.91
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 312.01
ACD/KOC (pH 7.4): 2122.91
Polar Surface Area: 146 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 479.1±5.0 cm3

Click to predict properties on the Chemicalize site


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