ChemSpider 2D Image | taxumairol V | C28H42O12

taxumairol V

  • Molecular FormulaC28H42O12
  • Average mass570.626 Da
  • Monoisotopic mass570.267639 Da
  • ChemSpider ID9050756

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2S,3aS,4S,4aR,5R,6S,8S,8aS,9R,10R)-5-(Acetoxymethyl)-2,4,10-trihydroxy-3a-(2-hydroxy-2-propanyl)-1,8a-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-6,8,9-triyl-triacetat [German] [ACD/IUPAC Name]
(2S,3aS,4S,4aR,5R,6S,8S,8aS,9R,10R)-5-(Acetoxymethyl)-2,4,10-trihydroxy-3a-(2-hydroxy-2-propanyl)-1,8a-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulene-6,8,9-triyl triacetate [ACD/IUPAC Name]
Benz[f]azulene-2,4,6,8,9,10-hexol, 5-[(acetyloxy)methyl]-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydro-3a-(1-hydroxy-1-methylethyl)-1,8a-dimethyl-, 6,8,9-triacetate, (2S,3aS,4S,4aR,5R,6S,8S,8aS,9R,10R)- [ACD/Index Name]
taxumairol V
Triacétate de (2S,3aS,4S,4aR,5R,6S,8S,8aS,9R,10R)-5-(acétoxyméthyl)-2,4,10-trihydroxy-3a-(2-hydroxy-2-propanyl)-1,8a-diméthyl-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodécahydrobenzo[f]azulène-6,8,9-triyle [French] [ACD/IUPAC Name]
(2S,3aS,4S,4aR,5R,6S,8S,8aS,9R,10R)-5-[(acetyloxy)methyl]-2,4,10-trihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulene-6,8,9-triyl triacetate
5α,7β,9α,20-tetraacetoxy-2α,10β,13α,15-tetrahydroxy-11(15->1)-abeo-taxene
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL481270/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 663.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.7±6.0 kJ/mol
Flash Point: 208.5±25.0 °C
Index of Refraction: 1.557
Molar Refractivity: 138.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.25
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.28
ACD/KOC (pH 5.5): 114.56
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.28
ACD/KOC (pH 7.4): 114.56
Polar Surface Area: 186 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 57.9±5.0 dyne/cm
Molar Volume: 430.0±5.0 cm3

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