ChemSpider 2D Image | taxumairol W | C28H40O12

taxumairol W

  • Molecular FormulaC28H40O12
  • Average mass568.610 Da
  • Monoisotopic mass568.251953 Da
  • ChemSpider ID9094057
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(2aR,4S,4aR,5R,6R,8S,9aS,10S,10aR,10bS)-5,8-Dihydroxy-9a-(2-hydroxy-2-propanyl)-4a,7-dimethyl-3,4,4a,5,6,8,9,9a,10,10a-decahydro-1H-azuleno[5',6':3,4]benzo[1,2-b]oxet-4,6,10,10b(2aH)-tetrayl-tetraacet at [German] [ACD/IUPAC Name]
(2aR,4S,4aR,5R,6R,8S,9aS,10S,10aR,10bS)-5,8-Dihydroxy-9a-(2-hydroxy-2-propanyl)-4a,7-dimethyl-3,4,4a,5,6,8,9,9a,10,10a-decahydro-1H-azuleno[5',6':3,4]benzo[1,2-b]oxete-4,6,10,10b(2aH)-tetrayl tetraace tate [ACD/IUPAC Name]
1H-Azuleno[5',6':3,4]benz[1,2-b]oxete-4,5,6,8,10,10b(2aH)-hexol, 3,4,4a,5,6,8,9,9a,10,10a-decahydro-9a-(1-hydroxy-1-methylethyl)-4a,7-dimethyl-, 4,6,10,10b-tetraacetate, (2aR,4S,4aR,5R,6R,8S,9aS,10S,1 0aR,10bS)- [ACD/Index Name]
taxumairol W
Tetraacétate de (2aR,4S,4aR,5R,6R,8S,9aS,10S,10aR,10bS)-5,8-dihydroxy-9a-(2-hydroxy-2-propanyl)-4a,7-diméthyl-3,4,4a,5,6,8,9,9a,10,10a-décahydro-1H-azuléno[5',6':3,4]benzo[1,2-b]oxète-4,6,10,10b(2aH)- tétrayle [French] [ACD/IUPAC Name]
(2aR,4S,4aR,5R,6R,8S,9aS,10S,10aR,10bS)-5,8-dihydroxy-9a-(2-hydroxypropan-2-yl)-4a,7-dimethyl-3,4,4a,5,6,8,9,9a,10,10a-decahydro-1H-azuleno[5',6':3,4]benzo[1,2-b]oxete-4,6,10,10b(2aH)-tetrayl tetraacetate
1H-azuleno[5',6':3,4]benz[1,2-b]oxete-4,5,6,8,10,10b(2aH)-hexol, 3,4,4a,5,6,8,9,9a,10,10a-decahydro-9a-(1-hydroxy-1-methylethyl)-4a,7-dimethyl-, 4,6,10,10b-tetraacetate, (2aR,4S,4aR,5R,6R,8S,9aS,10S,10aR,10bS)-
2α,4α,7β,10β-tetraacetoxy-5β,20-epoxy-9α,13α,15-trihydroxy-11(15->1)-abeo-taxene

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

Density: 1.4±0.1 g/cm3
Boiling Point: 642.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.6±6.0 kJ/mol
Flash Point: 202.2±25.0 °C
Index of Refraction: 1.565
Molar Refractivity: 136.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 0.46
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.95
ACD/KOC (pH 5.5): 93.09
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.95
ACD/KOC (pH 7.4): 93.09
Polar Surface Area: 175 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 419.7±5.0 cm3

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