ChemSpider 2D Image | (2R,3R,5S,8R,9S,10R,13R,14S,17R)-3-{[(2S,4S,6R)-2,4-Dihydroxy-6-methyl-3-oxotetrahydro-2H-pyran-2-yl]oxy}-2,14-dihydroxy-13-methyl-17-(5-oxo-2,5-dihydro-3-furanyl)hexadecahydro-10H-cyclopenta[a]phenan threne-10-carbaldehyde (non-preferred name) | C29H40O10

(2R,3R,5S,8R,9S,10R,13R,14S,17R)-3-{[(2S,4S,6R)-2,4-Dihydroxy-6-methyl-3-oxotetrahydro-2H-pyran-2-yl]oxy}-2,14-dihydroxy-13-methyl-17-(5-oxo-2,5-dihydro-3-furanyl)hexadecahydro-10H-cyclopenta[a]phenan threne-10-carbaldehyde (non-preferred name)

  • Molecular FormulaC29H40O10
  • Average mass548.622 Da
  • Monoisotopic mass548.262146 Da
  • ChemSpider ID88297267

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(2R,3R,5S,8R,9S,10R,13R,14S,17R)-3-{[(2S,4S,6R)-2,4-Dihydroxy-6-methyl-3-oxotetrahydro-2H-pyran-2-yl]oxy}-2,14-dihydroxy-13-methyl-17-(5-oxo-2,5-dihydro-3-furanyl)hexadecahydro-10H-cyclopenta[a]phenan thren-10-carbaldehyd (non-preferred name) [German] [ACD/IUPAC Name]
(2R,3R,5S,8R,9S,10R,13R,14S,17R)-3-{[(2S,4S,6R)-2,4-Dihydroxy-6-methyl-3-oxotetrahydro-2H-pyran-2-yl]oxy}-2,14-dihydroxy-13-methyl-17-(5-oxo-2,5-dihydro-3-furanyl)hexadecahydro-10H-cyclopenta[a]phenan threne-10-carbaldehyde (non-preferred name) [ACD/IUPAC Name]
(2R,3R,5S,8R,9S,10R,13R,14S,17R)-3-{[(2S,4S,6R)-2,4-Dihydroxy-6-méthyl-3-oxotétrahydro-2H-pyran-2-yl]oxy}-2,14-dihydroxy-13-méthyl-17-(5-oxo-2,5-dihydro-3-furanyl)hexadécahydro-10H-cyclopenta[a]phénan thrène-10-carbaldéhyde (non-preferred name) [French] [ACD/IUPAC Name]
20304-47-6 [RN]
calactin

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

Density: 1.4±0.1 g/cm3
Boiling Point: 783.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 129.9±6.0 kJ/mol
Flash Point: 257.3±26.4 °C
Index of Refraction: 1.616
Molar Refractivity: 135.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.48
ACD/KOC (pH 5.5): 66.75
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 2.35
ACD/KOC (pH 7.4): 63.19
Polar Surface Area: 160 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 68.7±5.0 dyne/cm
Molar Volume: 387.7±5.0 cm3

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